Merge remote-tracking branch 'origin/development' into restructure-numerics

.gitlab-ci.yml

@@ -47,7 +47,7 @@ variables:
   PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
   PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
   # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC: "FEM/MSC/2022.4"
+  MSC: "FEM/MSC/2023.1"
   IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
   HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
 
@@ -85,6 +85,40 @@ mypy:
 
 
 ###################################################################################################
+unittest_GNU_DEBUG:
+  stage: compile
+  script:
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - TMPDIR=$(mktemp -d)
+    - cmake -B ${TMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
+    - cmake --build ${TMPDIR} --target install
+    - cd ${TMPDIR}
+    - ./bin/DAMASK_test
+    - find -name \*.gcda | xargs gcov
+
+unittest_GNU_RELEASE:
+  stage: compile
+  script:
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - TMPDIR=$(mktemp -d)
+    - cmake -B ${TMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
+    - cmake --build ${TMPDIR} --target install
+    - cd ${TMPDIR}
+    - ./bin/DAMASK_test
+    - find -name \*.gcda | xargs gcov
+
+unittest_GNU_PERFORMANCE:
+  stage: compile
+  script:
+    - module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
+    - TMPDIR=$(mktemp -d)
+    - cmake -B ${TMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TMPDIR} -DCMAKE_BUILD_TYPE=PERFORMANCE -DBUILDCMD_POST=-coverage
+    - cmake --build ${TMPDIR} --target install
+    - cd ${TMPDIR}
+    - ./bin/DAMASK_test
+    - find -name \*.gcda | xargs gcov
+
+
 grid_GNU:
   stage: compile
   script:
@@ -250,6 +284,6 @@ update_revision:
     - >
        git diff-index --quiet HEAD ||
        git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
-    - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
+    - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push --atomic --no-verify origin HEAD:development HEAD:master; fi
   only:
     - development

PRIVATE

@@ -1 +1 @@
-Subproject commit 12fe8685a2a2c1e37a8bb8e63e03130c99295023
+Subproject commit d85026fccb1cad572a24ef19eefc36365df78a0f

VERSION

@@ -1 +1 @@
-3.0.0-alpha7-696-gd2e279da1
+3.0.0-alpha7-753-gaa28fe677

cmake/Compiler-GNU.cmake

@@ -29,8 +29,8 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE")
 # position independent code
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-none")
-# restrict line length to the standard 132 characters (lattice.f90 require more characters)
+# PETSc macros are long, line length is enforced in pre-receive hook
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
 # assume "implicit none" even if not present in source

cmake/Compiler-Intel.cmake

@@ -35,7 +35,7 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
 # disables warnings ...
 set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
-#   ... the text exceeds right hand column allowed on the line (we have only comments there)
+#   ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
 set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
 #   ... about deprecated forall (has nice syntax and most likely a performance advantage)
 

cmake/Compiler-IntelLLVM.cmake

@@ -37,7 +37,7 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
 # disables warnings ...
 set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
-#   ... the text exceeds right hand column allowed on the line (we have only comments there)
+#   ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
 set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
 #   ... about deprecated forall (has nice syntax and most likely a performance advantage)
 

examples/Marc/material.yaml

@@ -13,12 +13,12 @@ phase:
       plastic:
         type: phenopowerlaw
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75.e+6
+        h_0_sl-sl: [75.e+6]
         h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         xi_0_sl: [31.e+6]
         xi_inf_sl: [63.e+6]

examples/config/phase/mechanical/plastic/kinehardening_317L.yaml

@@ -18,6 +18,6 @@ chi_inf:  [0.027e+9] # τ_1,bs
 h_0_chi:     [55e+9] # θ_0,bs
 h_inf_chi:  [1.3e+9] # θ_1,bs
 
-n: 20                # not mentioned in the reference
+n: [20]                # not mentioned in the reference
-dot_gamma_0: 1e-4    # not mentioned in the reference
+dot_gamma_0: [1e-4]    # not mentioned in the reference
 h_sl-sl: [1, 1, 1, 1, 1, 1, 1]

examples/config/phase/mechanical/plastic/phenopowerlaw_AA6022-T4.yaml

@@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 20
+dot_gamma_0_sl: [0.001]
-a_sl: 3.7
+n_sl: [20]
-h_0_sl-sl: 1.02e+9
+a_sl: [3.7]
 xi_0_sl: [76.e+6]
 xi_inf_sl: [266.e+6]
+h_0_sl-sl: [1.02e+9]
 h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
-dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml

@@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 20
+dot_gamma_0_sl: [7.5e-5]
-a_sl: 5.4
+n_sl: [20]
-h_0_sl-sl: 281.5e+6
+a_sl: [5.4]
 xi_0_sl: [2.69e+6]
 xi_inf_sl: [67.5e+6]
+h_0_sl-sl: [0.2815e+9]
 h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
-dot_gamma_0_sl: 7.5e-5

examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml

@@ -15,10 +15,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 83.3
+dot_gamma_0_sl: [0.001]
-a_sl: 1.0
+n_sl: [83.3]
-h_0_sl-sl: 75.0e+6
+a_sl: [1.0]
 xi_0_sl: [26.25e+6]
 xi_inf_sl: [53.0e+6]
+h_0_sl-sl: [75.0e+6]
 h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml

@@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 20
+dot_gamma_0_sl: [3.e-3]
-a_sl: 0.6
+n_sl: [20]
-h_0_sl-sl: 3.5e+8
+a_sl: [0.6]
 xi_0_sl: [1.6e+6]
 xi_inf_sl: [96.4e+6]
+h_0_sl-sl: [0.35e+9]
 h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
-dot_gamma_0_sl: 3.e-3

examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml

@@ -12,10 +12,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12, 12]
 
-n_sl: 20
+dot_gamma_0_sl: [0.001, 0.001]
-a_sl: 2.25
+n_sl: [20, 20]
-h_0_sl-sl: 1.0e+9
+a_sl: [2.25, 2.25]
 xi_0_sl: [95.e+6, 96.e+6]
 xi_inf_sl: [222.e+6, 412.e+6]
+h_0_sl-sl: [1.0e+9, 1.0e+9]
 h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
-dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml

@@ -14,16 +14,16 @@ xi_0_sl:   [10.e+6,  55.e+6,  60.e+6, 0.,  60.e+6]
 xi_inf_sl: [40.e+6, 135.e+6, 150.e+6, 0., 150.e+6]
 xi_0_tw:   [40.e+6, 0., 60.e+6]
 
-a_sl: 2.25
+a_sl: [2.25, 2.25, 2.25, 1, 2.25]
-dot_gamma_0_sl: 0.001
+dot_gamma_0_sl: [0.001, 0.001, 0.001, 0, 0.001]
-dot_gamma_0_tw: 0.001
+dot_gamma_0_tw: [0.001, 0, 0.001]
-n_sl: 20
+n_sl: [20, 20, 20, 1, 20]
-n_tw: 20
+n_tw: [20, 1, 20]
-f_sat_sl-tw: 10.0
+f_sat_sl-tw: [10.0, 10.0, 10.0, 0, 10.0]
 
-h_0_sl-sl: 500.0e+6
+h_0_sl-sl: [0.5e+9, 0.5e+9, 0.5e+9, 0, 0.5e+9]
-h_0_tw-tw:  50.0e+6
+h_0_tw-tw: [50.0e+6, 0, 50.0e+6]
-h_0_tw-sl: 150.0e+6
+h_0_tw-sl: [0.15e+9, 0, 0.15e+9]
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
           +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, -1.0,
           -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,

examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml

@@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [12]
 
-n_sl: 20
+dot_gamma_0_sl: [0.001]
-a_sl: 0.9
+n_sl: [20]
-h_0_sl-sl: 781.2e+6
+a_sl: [0.9]
-xi_0_sl: [114.e+6]
+xi_0_sl: [0.114e+9]
-xi_inf_sl: [207.e+6]
+xi_inf_sl: [0.207e+9]
+h_0_sl-sl: [0.7812e+9]
 h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
-dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Sn-beta.yaml

@@ -9,9 +9,9 @@ output: [xi_sl, gamma_sl]
 
 N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]
 
-n_sl: 6.0
+n_sl: [6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 1, 1, 6.0]
-a_sl: 2.0
+a_sl: [2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.0, 1.0, 2.0]
-h_0_sl-sl: 20.0e+6
+h_0_sl-sl: [20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 0.0, 0.0, 20e+6]
 xi_0_sl:   [8.5e+6,  4.3e+6, 10.4e+6, 4.5e+6,  5.6e+6,  5.1e+6,  7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
 xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
@@ -30,4 +30,4 @@ h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
           -1.0, -1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,
           +1.0, -1.0, -1.0,  1.0,  1.0, -1.0, -1.0,  1.0,  1.0,  1.0, # 150
           +1.0,  1.0,  1.0,  1.0,  1.0,  1.0]  # unused entries are indicated by -1.0
-dot_gamma_0_sl: 2.6e-8
+dot_gamma_0_sl: [2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 1.0, 1.0, 2.6e-8]

examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml

@@ -12,17 +12,17 @@ output: [gamma_sl]
 
 N_sl: [3, 3, 0, 12]   # basal, prism, -, 1. pyr<c+a>
 
-n_sl: 20
+dot_gamma_0_sl: [0.001, 0.001, 0.0, 0.001]
-a_sl: 2.0
+n_sl: [20, 20, 1, 20]
-dot_gamma_0_sl: 0.001
+a_sl: [2.0, 2.0, 1.0, 2.0]
-h_0_sl-sl: 200.e+6
 
 # C. Zambaldi et al.:
-xi_0_sl:   [349.e+6, 150.e+6, 0.0, 1107.e+6]
+xi_0_sl:   [0.349e+9, 0.15e+9, 0.0, 1.107e+9]
-xi_inf_sl: [568.e+6, 150.e+7, 0.0, 3420.e+6]
+xi_inf_sl: [0.568e+9, 1.50e+9, 0.0, 3.420e+9]
 # L. Wang et al. :
 # xi_0_sl:   [127.e+6, 96.e+6, 0.0, 240.e+6]
 
+h_0_sl-sl: [0.2e+9, 0.2e+9, 0.0, 0.2e+9]
 h_sl-sl: [+1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0, -1.0, -1.0,
           -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,  1.0,
           +1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,  1.0,

examples/config/phase/mechanical/plastic/phenopowerlaw_bcc_martensite.yaml

@@ -1,12 +1,14 @@
 # Tasan et.al. 2015 Acta Materalia
 # Tasan et.al. 2015 International Journal of Plasticity
 # Diehl et.al. 2015 Meccanica
-N_sl: [12, 12]
-a_sl: 2.0
-dot_gamma_0_sl: 0.001
-h_0_sl-sl: 563.0e+9
-h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
-n_sl: 20
 type: phenopowerlaw
+
+N_sl: [12, 12]
+
+dot_gamma_0_sl: [0.001, 0.001]
+n_sl: [20, 20]
+a_sl: [2.0, 2.0]
 xi_0_sl: [405.8e+6, 456.7e+6]
 xi_inf_sl: [872.9e+6, 971.2e+6]
+h_0_sl-sl: [563.0e+9, 563.0e+9]
+h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]

examples/grid/material.yaml

@@ -13,12 +13,12 @@ phase:
       plastic:
         type: phenopowerlaw
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75.e+6
+        h_0_sl-sl: [75.e+6]
         h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         xi_0_sl: [31.e+6]
         xi_inf_sl: [63.e+6]

examples/mesh/material.yaml

@@ -12,12 +12,12 @@ phase:
       plastic:
         type: phenopowerlaw
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75.e+6
+        h_0_sl-sl: [75.e+6]
         h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         xi_0_sl: [31.e+6]
         xi_inf_sl: [63.e+6]

install/MarcMentat/2023.1/Marc_tools/comp_damask_hmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTHIGHMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.1/Marc_tools/comp_damask_lmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANLOWMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.1/Marc_tools/comp_damask_mp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2023.1/Marc_tools/include_linux64.patch

@@ -0,0 +1,75 @@
+---
++++
+@@ -172,6 +178,15 @@
+  MARC_COSIM_LIB="$MSCCOSIM_HOME/CoSim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
+ fi
+
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC=$(h5fc -shlib -show)
++if [[ "$H5FC" == *"$dir is"* ]]; then
++  H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -qopenmp/g")
++  H5FC=${H5FC%-lmpifort*}
++fi
++HDF5_LIB=${H5FC//*ifort/}
++FCOMP="$H5FC"
++
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+  DLLOUTDIR="$MARC_LIB"
+@@ -604,7 +613,7 @@
+ PROFILE=" $PROFILE -pg"
+ fi
+
+-FORT_OPT="-c -assume byterecl -safe-cray-ptr -mp1 -WB -fp-model source"
++FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name  -safe-cray-ptr -mp1 -WB -fp-model source"
+ if test "$MTHREAD" = "OPENMP"
+ then
+   FORT_OPT=" $FORT_OPT -qopenmp"
+@@ -617,7 +626,7 @@
+   FORT_OPT=" $FORT_OPT -save -zero"
+ fi
+ if test "$MARCHDF_HDF" = "HDF"; then
+-  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
++  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+ fi
+
+ FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -631,6 +640,29 @@
+ #  for compiling free form f90 files. high opt, integer(4)
+ FORTF90="$FCOMP -c -O3"
+
++# determine DAMASK version
++if test -n "$DAMASK_USER"; then
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
++  read DAMASKVERSION < $DAMASKROOT/VERSION
++  DAMASKVERSION="'"$DAMASKVERSION"'"
++else
++  DAMASKVERSION="'N/A'"
++fi
++
++# DAMASK compiler calls
++DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe-cray-ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2023.1 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe-cray-ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2023.1 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe-cray-ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2023.1 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++
+ if test "$MARCDEBUG" = "ON"
+ then
+   FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -788,7 +820,7 @@
+
+ SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+   -L$MARC_MKL \
+-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF_LIBS $SOLVER2LIBS"
++  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF5_LIB $SOLVER2LIBS"
+
+ SOLVERLIBS_DLL=${SOLVERLIBS}
+ if test "$AEM_DLL" -eq 1

install/MarcMentat/2023.1/Marc_tools/run_damask_hmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.1+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1207,12 +1197,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1531,7 +1521,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1554,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3330,6 +3273,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3343,6 +3287,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3389,7 +3336,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3555,7 +3502,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3568,21 +3515,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3592,39 +3539,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3643,6 +3578,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3684,6 +3620,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3777,7 +3716,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3902,7 +3841,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3915,20 +3854,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3938,37 +3877,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3987,6 +3914,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4027,7 +3955,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4146,7 +4076,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.1/Marc_tools/run_damask_lmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.1+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1207,12 +1197,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1531,7 +1521,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1554,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3330,6 +3273,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3343,6 +3287,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3389,7 +3336,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3555,7 +3502,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3568,21 +3515,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3592,39 +3539,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3643,6 +3578,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3684,6 +3620,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3777,7 +3716,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3902,7 +3841,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3915,20 +3854,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3938,37 +3877,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3987,6 +3914,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4027,7 +3955,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4146,7 +4076,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.1/Marc_tools/run_damask_mp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.1+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1207,12 +1197,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1531,7 +1521,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1554,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+                          \/*)
+                            ;;
+                          *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+                            ;;
+                       esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usernoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3330,6 +3273,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3343,6 +3287,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3389,7 +3336,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3555,7 +3502,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3568,21 +3515,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3592,39 +3539,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3643,6 +3578,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3684,6 +3620,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3777,7 +3716,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3902,7 +3841,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3915,20 +3854,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3938,37 +3877,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3987,6 +3914,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4027,7 +3955,9 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4146,7 +4076,7 @@
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2023.1/Mentat_bin/edit_window.patch

@@ -0,0 +1,24 @@
+---
++++
+@@ -1,18 +1,5 @@
+ #!/bin/sh
+-# This script opens a window running an editor. The default window is an
+-# xterm, and the default editor is vi. These may be customized.
++# This script opens a window running an editor.
++# The command to invoke the editor is specified during DAMASK installation
+ 
+-dir=
+-for d in /usr/bin /usr/bin/X11; do
+-  if test -x "$d/xterm"; then
+-    dir="$d"
+-    break
+-  fi
+-done
+-
+-if test -z "$dir"; then
+-  echo "$0: Could not find xterm"
+-  exit 1
+-fi
+-
+-"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*
++%EDITOR% $*

install/MarcMentat/2023.1/Mentat_bin/submit4.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.1/Mentat_bin/submit5.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.1/Mentat_bin/submit6.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2023.1/Mentat_menus/job_run.ms.patch

@@ -0,0 +1,158 @@
+---
++++
+@@ -362,11 +362,18 @@
+       }
+       button {
+        position +25 =
+-       size 25 4
++       size 18 4
+        text "ADVANCED JOB SUBMISSION"
+        help "job_run#Job Submission And Control"
+        popmenu job_submit_adv_pm
+       }
++      button {
++       position +18 =
++       size 7 4
++       text "DAMASK"
++       help "damask_run#Job Submission And Control"
++       popmenu damask
++      }
+       button {
+        position 0 +4
+        size 16 4
+@@ -1303,6 +1310,135 @@
+ }
+ 
+ 
++#--------------------------------------------------------------------------------------------------
++popmenu damask {
++
++#ifdef QT_MENTAT
++ text "DAMASK.MPIE.DE"
++#endif
++
++ group {
++#ifndef QT_MENTAT
++  label {
++   position 0 0
++   size 50 4
++   text "DAMASK.MPIE.DE"
++  }
++#endif
++
++  label {
++   position 1 6
++   size 13   6
++   text "Optimzation"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +13 =
++   size 20 6
++   text "write Input"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +18 =
++   size 30 6
++   text "do not write Inp."
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O3 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 4 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 4 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O1 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 5 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 5 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O0 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 6 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 6 *monitor_job"
++  }
++
++  popdown {
++   position 19 +8
++   size 12 8
++   text "CANCEL"
++  }
++}
++
++ window {
++  parent mentat
++  origin 38 8
++#ifdef DCOM
++  size 50 100
++#else
++  size 50 94
++#endif
++  background_color body
++  border_width 1
++  border_color border
++  buffering single
++ }
++ mode permanent
++}
++
+ #--------------------------------------------------------------------------------------------------
+ popmenu job_exit_msg_pm {
+ 

python/damask/solver/_marc.py

@@ -4,7 +4,7 @@ import re
 from pathlib import Path
 from typing import Literal
 
-_marc_version = '2022.4'
+_marc_version = '2023.1'
 _marc_root = '/opt/msc'
 _damask_root = str(Path(__file__).parents[3])
 

python/tests/resources/Result/12grains6x7x8.material.yaml

@@ -12,12 +12,12 @@ phase:
       elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
       plastic:
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75e6
+        h_0_sl-sl: [75e6]
         h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         type: phenopowerlaw
         xi_0_sl: [31e6]
@@ -29,12 +29,12 @@ phase:
       elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
       plastic:
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75e6
+        h_0_sl-sl: [75e6]
         h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         type: phenopowerlaw
         xi_0_sl: [31e6]

python/tests/resources/Result/4grains2x4x3.material.yaml

@@ -644,12 +644,12 @@ phase:
       elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
       plastic:
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75e6
+        h_0_sl-sl: [75e6]
         h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         type: phenopowerlaw
         xi_0_sl: [31e6]
@@ -661,12 +661,12 @@ phase:
       elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
       plastic:
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75e6
+        h_0_sl-sl: [75e6]
         h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         type: phenopowerlaw
         xi_0_sl: [31e6]

python/tests/resources/Result/6grains6x7x8_single_phase.material.yaml

@@ -12,12 +12,12 @@ phase:
       elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
       plastic:
         N_sl: [12]
-        a_sl: 2.25
+        a_sl: [2.25]
         atol_xi: 1.0
-        dot_gamma_0_sl: 0.001
+        dot_gamma_0_sl: [0.001]
-        h_0_sl-sl: 75e6
+        h_0_sl-sl: [75e6]
         h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-        n_sl: 20
+        n_sl: [20]
         output: [xi_sl]
         type: phenopowerlaw
         xi_0_sl: [31e6]

src/CLI.f90

@@ -178,7 +178,7 @@ subroutine CLI_init()
       case ('-r', '--rs', '--restart')
         if (.not. hasArg) call IO_error(610,ext_msg='--jobname')
         arg = getArg(i+1)
-        read(arg,*,iostat=stat) CLI_restartInc
+        CLI_restartInc = IO_strAsInt(arg)
         if (CLI_restartInc < 0 .or. stat /= 0) call IO_error(611,ext_msg=arg)
     end select
   end do
@@ -210,6 +210,8 @@ subroutine CLI_init()
   print'(1x,a)',        'Geometry:               '//IO_glueDiffering(CLI_geomFile,geomArg)
   print'(1x,a)',        'Load case:              '//IO_glueDiffering(CLI_loadFile,loadArg)
   print'(1x,a)',        'Material config:        '//IO_glueDiffering(CLI_materialFile,materialArg)
+  if (allocated(numericsArg)) &
+    print'(1x,a)',      'Numerics config:        '//IO_glueDiffering(CLI_numericsFile,numericsArg)
   print'(1x,a)',        'Solver job name:        '//getSolverJobname()
   if (CLI_restartInc > 0) &
     print'(1x,a,i6.6)', 'Restart from increment: ', CLI_restartInc

src/CMakeLists.txt

@@ -1,10 +1,3 @@
-# special flags for some files
-if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-    # long lines for interaction matrix
-    set_source_files_properties("crystal.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-240")
-    set_source_files_properties("parallelization.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-none")
-endif()
-
 file(GLOB damask-sources CONFIGURE_DEPENDS *.f90 *.c)
 
 if(PROJECT_NAME STREQUAL "damask-grid")
@@ -18,14 +11,6 @@ elseif(PROJECT_NAME STREQUAL "damask-test")
     file(GLOB solver-sources CONFIGURE_DEPENDS test/*.f90)
 endif()
 
-foreach(solver-source ${solver-sources})
-    file(READ ${solver-source} content)
-    string(FIND "${content}" "CHKERR" found)
-    if((NOT ${found} EQUAL -1) AND (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"))
-        set_source_files_properties(${solver-source} PROPERTIES COMPILE_FLAGS "-ffree-line-length-none")
-    endif()
-endforeach()
-
 
 if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
     add_executable(${executable-name} ${damask-sources} ${solver-sources})

src/HDF5_utilities.f90

@@ -6,6 +6,7 @@
 !> @author Philip Eisenlohr, Michigan State University
 !--------------------------------------------------------------------------------------------------
 module HDF5_utilities
+  use IO
   use HDF5
 #ifdef PETSC
 #include <petsc/finclude/petscsys.h>
@@ -190,6 +191,7 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
   character      :: m
   integer(HID_T) :: plist_id
   integer :: hdferr
+  logical :: exist
 
 
   m = misc_optional(mode,'r')
@@ -214,6 +216,8 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
     call H5Fopen_f(fileName,H5F_ACC_RDWR_F,HDF5_openFile,hdferr,access_prp = plist_id)
     call HDF5_chkerr(hdferr)
   elseif (m == 'r') then
+    inquire(file=fileName,exist=exist)
+    if (.not. exist) call IO_error(100,trim(fileName))
     call H5Fopen_f(fileName,H5F_ACC_RDONLY_F,HDF5_openFile,hdferr,access_prp = plist_id)
     call HDF5_chkerr(hdferr)
   else

src/IO.f90

@@ -26,6 +26,7 @@ module IO
 
   public :: &
     IO_init, &
+    IO_selfTest, &
     IO_read, &
     IO_readlines, &
     IO_isBlank, &
@@ -55,7 +56,7 @@ subroutine IO_init()
 
   print'(/,1x,a)', '<<<+-  IO init  -+>>>'; flush(IO_STDOUT)
 
-  call selfTest()
+  call IO_selfTest()
 
 end subroutine IO_init
 
@@ -763,7 +764,7 @@ end subroutine panel
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some IO functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest()
+subroutine IO_selfTest()
 
   integer, dimension(:), allocatable :: chunkPos
   character(len=:),      allocatable :: str,out
@@ -846,6 +847,6 @@ subroutine selfTest()
   if ('abc,'//IO_EOL//'xxdefg,'//IO_EOL//'xxhij' /= IO_wrapLines('abc,defg, hij',filler='xx',length=4)) &
                                                      error stop 'IO_wrapLines/7'
 
-end subroutine selfTest
+end subroutine IO_selfTest
 
 end module IO

src/Marc/include/concom2023.1

@@ -0,0 +1,471 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: concom.cmn
+!
+!        MSC.Marc include file
+!
+integer &
+ iacous,     iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,      ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,     ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,     irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,     iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,     lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,     iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,     jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,     iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,     marmen ,   idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,    idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,      imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,    jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,   jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,    ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,    ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,   jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,  non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,       icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg,     imol,      imolt,      idatafit,iharmpar,   inclcase,    imultifreq,init_elas,  ifatig,  iftgmat,&
+ nchybrid,   ibuckle,   iexpande,   matfor
+dimension :: ideva(60)
+integer num_concom
+parameter(num_concom=264)
+common/marc_concom/&
+ iacous,      iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,       ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,      ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,      irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,      iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,      lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,      iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,      jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,      iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,      marmen,    idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,     idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,       imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,     jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,    jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,     ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,     ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,    jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,   non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,        icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg,      imol,      imolt,      idatafit,iharmpar,   inclcase,    imultifreq,init_elas,  ifatig,  iftgmat,&
+ nchybrid,    ibuckle,   iexpande,   matfor
+!
+! comments of variables:
+!
+! iacous        Control flag for acoustic analysis. Input data.
+!               iacous=1 modal acoustic analysis.
+!               iacous=2 harmonic acoustic-structural analysis.
+! iasmbl        Control flag to indicate that operator matrix should be
+!               recalculated. 
+! iautth        Control flag for AUTO THERM option.
+! ibear         Control flag for bearing analysis. Input data.
+! icompl        Control variable to indicate that a complex analysis is
+!               being performed. Either a Harmonic analysis with damping,
+!               or a harmonic electro-magnetic analysis. Input data.
+! iconj         Flag for EBE conjugate gradient solver (=solver 1, retired)
+!               Also used for VKI iterative solver.
+! icreep        Control flag for creep analysis. Input data.
+! ideva(60) -   debug print out flag
+!       1       print element stiffness matrices, mass matrix
+!       2       output matrices used in tying
+!       3       force the solution of a nonpositive definite matrix
+!       4       print info of connections to each node
+!       5       info of gap convergence, internal heat generated, contact
+!               touching and separation 
+!       6       nodal value array during rezoning
+!       7       tying info in CONRAD GAP option, fluid element numbers in
+!               CHANNEL option
+!       8       output incremental displacements in local coord. system
+!       9       latent heat output
+!       10      stress-strain in local coord. system
+!       11      additional info on  interlaminar stress 
+!       12      output right hand side and solution vector
+!       13      info of CPU resources used and memory available on NT
+!       14      info of mesh adaption process, 2D outline information
+!               info of penetration checking for remeshing
+!               save .fem files after afmesh3d meshing
+!               print local adaptivity info
+!       15      surface energy balance flag  
+!       16      print info regarding pyrolysis   
+!       17      print info of "streamline topology"  
+!       18      print mesh data changes after remeshing
+!       19      print material flow stress data read in from *.mat file
+!               if unit flag is on, print out flow stress after conversion
+!       20      print information on table input
+!       21      print out information regarding kinematic boundary conditions
+!       22      print out information regarding dist loads, point loads, film 
+!               and foundations
+!       23      print out information about automatic domain decomposition
+!       24      print out iteration information in SuperForm status report file
+!       25      print out information for ablation
+!       26      print out information for films - Table input
+!       27      print out the tying forces
+!       28      print out for CASI solver, convection, 
+!       29      DDM single file debug printout
+!       30      print out cavity debug info
+!       31      print out welding related info
+!       32      prints categorized DDM memory usage
+!       33      print out the cutting info regarding machining feature
+!       34      print out the list of quantities which can be defined via a table
+!               and for each quantity the supported independent variables
+!       35      print out detailed coupling region info
+!       36      print out solver debug info level 1 (Least  Detailed)
+!       37      print out solver debug info level 1 (Medium Detailed)
+!       38      print out solver debug info level 1 (Very   Detailed)
+!       39      print detailed memory allocation info
+!       40      print out marc-adams debug info
+!       41      output rezone mapping post file for debugging
+!       42      output post file after calling oprofos() for debugging
+!       43      debug printout for vcct
+!       44      debug printout for progressive failure
+!       45      print out automatically generated midside node coordinates (arecrd)
+!       46      print out message about routine and location, where the ibort is raised (ibort_inc)
+!       47      print out summary message of element variables on a 
+!               group-basis after all the automatic changes have been 
+!               made (em_ellibp)
+!       48      Automatically generate check results based on max and min vals.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the generate_check_results script from /marc/tools
+!       49      Automatically generate check results based on the real calculated values 
+!                at the sppecified check result locations.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the update_check_results script from /marc/tools
+!       50      generate a file containing the resistance or capacity matrix;
+!               this file can be used to compare results with a reference file
+!       51      print out detailed information for segment-to-segment contact
+!       52      print out detailed relative displacement information 
+!               for uniaxial sliding contact
+!       53      print out detailed sliding direction information for 
+!               uniaxial sliding contact
+!       54      print out detailed information for edges attached to a curve
+!       55      print information related to viscoelasticity calculations
+!       56      print out detailed information for element coloring for multithreading
+!       57      print out extra overheads due to multi-threading.
+!               These overhead includes (i) time and (ii) memory.
+!               The memory report will be summed over all the children.
+!       58      debug output for ELSTO usage
+!       59      print out contact body forces and nodes in contact
+!
+! idyn          Control flag for dynamics. Input data.
+!               1 = eigenvalue extraction and / or modal superposition
+!               2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
+!               3 = Houbolt
+!               4 = Central difference
+!               5 = Newer central difference
+! idynt         Copy of idyn at begining of increment
+! ielas         Control flag for ELASTIC analysis. Input data.
+!               Set by user or automatically turned on by Fourier option.
+!               Implies that each load case is treated separately.
+!               In Adaptive meshing analysis , forces re-analysis until
+!               convergence obtained.
+!               Also seriously misused to indicate no convergence.
+!               = 1  elastic option with fourier analysis
+!               = 2  elastic option without fourier analysis
+!               =-1  no convergence in recycles or max # increments reached
+!               Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
+!               or if fourier option is used.
+!               Then set to 2 if not fourier analysis.
+! ielcma        Control flag for electromagnetic analysis. Input data.
+!               ielcma = 1 Harmonic formulation
+!               ielcma = 2 Transient formulation
+! ielect        Control flag for electrostatic option. Input data.
+! iform         Control flag indicating that contact will be performed.
+! ifour         Control flag for Fourier analysis.
+!               0 = Odd and even terms.
+!               1 = symmetric (cosine) terms
+!               2 = antisymmetric (sine) terms.
+! iharm         Control flag to indicate that a harmonic analysis will
+!               be performed. May change between passes.
+! ihcps         Control flag for coupled thermal - stress analysis.
+! iheat         Control flag for heat transfer analysis. Input data.
+! iheatt        Permanent control flag for heat transfer analysis.
+!               Note in coupled analysis iheatt will remain as one,
+!               but iheat will be zero in stress pass.
+! ihresp        Control flag to indicate to perform a harmonic subincrement. 
+! ijoule        Control flag for Joule heating.
+! ilem          Control flag to determin which vector is to be transformed.
+!               Control flag to see where one is:
+!               ilem = 1 - elem.f
+!               ilem = 2 - initst.f
+!               ilem = 3 - pressr.f
+!               ilem = 3 - fstif.f
+!               ilem = 4 - jflux.f
+!               ilem = 4 - strass.f
+!               ilem = 5 - mass.f
+!               ilem = 5 - osolty.f
+! ilnmom        Control flag for soil - pore pressure calculation. Input data.
+!               ilnmom = 0 - perform only pore pressure calculation.
+!                      = 1 - couples pore pressure - displacement analysis
+! iloren        Control flag for DeLorenzi J-Integral evaluation. Input data.
+! inc           Increment number. 
+! incext        Control flag indicating that currently working on a
+!               subincrement. 
+!               Could be due to harmonics , damping component (bearing),
+!               stiffness component (bearing), auto therm creep or
+!               old viscoplaticity
+! incsub        Sub-increment number. 
+! inonlcl       control flag for nonlocal pass
+! inonlct       permanent control flag for nonlocal pass
+! ipass         Control flag for which part of coupled analysis.
+!               ipass = -1  - reset to base values
+!               ipass =  0  - do nothing
+!               ipass =  1  - stress part
+!               ipass =  2  - heat transfer part
+!                        3  - fluid pass
+!                        4  - joule heating pass
+!                        5  - pore pressure pass
+!                        6  - electrostatic pass
+!                        7  - magnetostatic pass
+!                        8  - electromagnetic pass
+!                        9  - diffusion pass
+!               ipass =  10 - nonlocal part
+! iplres        Flag indicating that either second matrix is stored.
+!               dynamic analysis  - mass matrix
+!               heat transfer     - specific heat matrix
+!               buckle            - initial stress stiffness
+! ipois         Control flag indicating Poisson type analysis
+!               ipois = 1 for heat transfer
+!                     = 1 for heat transfer part of coupled
+!                     = 1 for bearing
+!                     = 1 for electrostatic
+!                     = 1 for magnetostatic
+!                     = 1 for nonlocal part
+! ipoist        Permanent copy of ipois. In coupled analysis , ipois = 0
+!               in stress portion, yet ipoist will still =1.
+! irpflo        global flag for rigid plastic flow analysis
+!               = 1 eularian formulation
+!               = 2 regular formulation; rigid material present in the analysis
+! ismall        control flag to indicate small displacement analysis. input data.
+!               ismall = 0 - large disp included.
+!               ismall = 1 - small displacement.
+!               the flag is changing between passes.
+! ismalt        permanent copy of ismall . in heat transfer portion of
+!               coupled analysis ismall =0 , but ismalt remains the same.
+! isoil         control flag indicating that soil / pore pressure
+!               calculation . input data. 
+! ispect        control flag for response spectrum calculation. input data. 
+! ispnow        control flag to indicate to perform a spectrum response
+!               calculation now. 
+! istore        store stresses flag. 
+!               istore = 0 in elem.f and if first pass of creep
+!                          convergence checking in ogetst.f
+!                          or harmonic analysis or thruc.f if not
+!                          converged.
+! iswep         control flag for eigenvalue analysis.
+!               iswep=1 - go do extraction process
+! ithcrp        control flag for auto therm creep option. input data.
+! itherm        control flag for either temperature dependent material
+!               properties and/or thermal loads.
+! iupblg        control flag for follower force option. input data.
+! iupdat        control flag for update lagrange option for current element. 
+! jacflg        control flag for lanczos iteration method. input data.
+! jel           control flag indicating that total load applied in 
+!               increment, ignore previous solution.
+!               jel = 1 in increment 0 
+!                   = 1 if elastic or fourier
+!                   = 1 in subincrements with elastic and adaptive
+! jparks        control flag for j integral by parks method. input data.
+! largst        control flag for finite strain plasticity. input data.
+! lfond         control variable that indicates if doing elastic 
+!               foundation or film calculation. influences whether
+!               this is volumetric or surface integration.
+! loadup        control flag that indicates that nonlinearity occurred
+!               during previous increment. 
+! loaduq        control flag that indicates that nonlinearity occurred.
+! lodcor        control flag for switching on the residual load correction.
+!               notice in input stage lodcor=0 means no loadcor, 
+!               after omarc lodcor=1 means no loadcor
+! lovl          control flag for determining which "overlay" is to 
+!               be called from ellib.
+!               lovl =  1 omarc
+!                    =  2 oaread
+!                    =  3 opress
+!                    =  4 oasemb
+!                    =  5 osolty
+!                    =  6 ogetst
+!                    =  7 oscinc
+!                    =  8 odynam
+!                    =  9 opmesh
+!                    = 10 omesh2
+!                    = 11 osetz
+!                    = 12 oass
+!                    = 13 oincdt
+!                    = 14 oasmas
+!                    = 15 ofluas
+!                    = 16 ofluso
+!                    = 17 oshtra
+!                    = 18 ocass
+!                    = 19 osoltc
+!                    = 20 orezon
+!                    = 21 otest
+!                    = 22 oeigen
+! lsub          control variable to determine which part of element
+!               assembly function is being done. 
+!               lsub = 1 - no longer used
+!                    = 2 - beta*
+!                    = 3 - cons*
+!                    = 4 - ldef*
+!                    = 5 - posw*
+!                    = 6 - theta*
+!                    = 7 - tmarx*
+!                    = 8 - geom* 
+! magnet        control flag for magnetostatic analysis. input data.
+! ncycle        cycle number. accumulated in osolty.f
+!               note first time through oasemb.f , ncycle = 0.
+! newtnt        control flag for permanent copy of newton.
+! newton        iteration type. input data.
+!               newton : = 1 full newton raphson
+!                          2 modified newton raphson
+!                          3 newton raphson with strain correct.
+!                          4 direct substitution
+!                          5 direct substitution followed by n.r.
+!                          6 direct substitution with line search
+!                          7 full newton raphson with secant initial stress
+!                          8 secant method
+!                          9 full newton raphson with line search
+! noshr         control flag for calculation interlaminar shears for
+!               elements 22,45, and 75. input data.
+!ees
+!
+! jactch        = 1 or 2 if elements are activated or deactivated
+!               = 3 if elements are adaptively remeshed or rezoned
+!               = 0 normally / reset to 0 when assembly is done
+! ifricsh       = 0 call to fricsh in otest not needed
+!               = 1 call to fricsh (nodal friction) in otest needed
+! iremkin       = 0  remove deactivated kinematic boundary conditions 
+!                    immediately - only in new input format (this is default)
+!               = 1  remove deactivated kinematic boundary conditions 
+!                    gradually - only in new input format 
+! iremfor       = 0  remove force boundary conditions immediately - 
+!                    only in new input format (this is default)
+!               = 1  remove force boundary conditions gradually - 
+!                    only in new input format (this is default)
+! ishearp       set to 1 if shear panel elements are present in the model
+!
+! jspf          = 0  not in spf loadcase
+!               > 0 in spf loadcase (jspf=1 during first increment)
+! machining     = 1  if the metal cutting feature is used, for memory allocation purpose
+!               = 0  (default) if no metal cutting feature required
+!
+! jlshell       = 1 if there is a shell element in the mesh
+! icompsol      = 1 if there is a composite solid element in the mesh
+! iupblgfo      = 1 if follower force for point loads 
+! jcondir       = 1 if contact priority option is used
+! nstcrp        = 0 (default) steady state creep flag (undocumented feature. 
+!                    if not 0, turns off special ncycle = 0 code in radial.f)
+! nactive       = number of active passes, if =1 then it's not a coupled analysis
+! ipassref      = reference ipass, if not in a multiphysics pass ipass=ipassref
+! icheckmpc     = value of mpc-check parameter option
+! noline        = set to 1 in osolty if no line seacrh should be done in ogetst
+! icuring       = set to 1 if the curing is included for the heat transfer analysis.
+! ishrink       = set to 1 if shrinkage strain is included for mechancial analysis.
+! ioffsflg      =  1 for small displacement beam/shell offsets
+!               =  2 for large displacement beam/shell offsets
+! isetoff       =  0 - do not apply beam/shell offsets
+!               =  1 -  apply beam/shell offsets
+! ioffsetm      = min. value of offset flag
+! iharmt        = 1 global flag if a coupled analysis contains an harmonic pass
+! inc_incdat    = flag to record increment number of a new loadcase in incdat.f
+! iautspc       = flag for AutoSPC option
+! ibrake        = brake squeal in this increment
+! icbush        = set to 1 if cbush elements present in model
+! istream_input = set to 1 for streaming input calling Marc as library
+! iprsinp       = set to 1 if pressure input, introduced so other variables 
+!                 such as h could be a function of pressure
+! ivlsinp       = set to 1 if velocity input, introduced so other variables 
+!                 such as h could be a function of velocity
+! ipin_m        = # of beam element with PIN flag
+! jgnstr_glb    = global control over pre or fast integrated composite shells
+! imarc_return  = Marc return flag for streaming input control
+! iqvcimp       = if non-zero, then the number of QVECT boundary conditions
+! nqvceid       = number of QVECT boundary conditions, where emisivity/absorbtion id entered
+! istpnx        = 1 if to stop at end of increment
+! imicro1       = 1 if micro1 interface is used
+! iaxisymm      = set to 1 if axisymmetric analysis
+! jbreakglue    = set to 1 if breaking glued option is used
+! iglstif       = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
+! jfastasm      = 1 do fast assembly using SuperForm code
+! iwear         = set to 1 if wear model, set to 2 if wear model and coordinates updated
+! iwearcf       = set to 1 to store nodal coefficient of friction for wear calculation
+! imixmeth      = set=1 then use nonlinear mixture material - allocate memory
+! ielcmadyn     = flag for magnetodynamics
+!                 0 - electromagnetics using newmark beta
+!                 1 - transient magnetics using backward euler
+! idinout       = flag to control if inside out elements should be deactivated
+! igena_meth    = 0  - generalized alpha parameters depend on whether or not contact
+!                      is flagged (dynamic,7) 
+!                 10 - generalized alpha parameters are optimized for a contact
+!                      analysis (dynamic,8)
+!                 11 - generalized alpha parameters are optimized for an analysis
+!                      without contact (dynamic,8)
+! magf_meth     =    - Method to compute force in magnetostatic - structural
+!               = 1  - Virtual work method based on finite difference for the force computation
+!               = 2  - Maxwell stress tensor
+!               = 3  - Virtual work method based on local derivative for the force computation
+! non_assumed   = 1  no assumed strain formulation (forced)
+! iredoboudry   set to 1 if contact boundary needs to be recalculated
+! ioffsz0       = 1 if composite are used with reference position.ne.0
+! icomplt       = 1 global flag if a coupled analysis contains an complex pass
+! mesh_dual     = 1 two independent meshes are used in magnetodynamic/thermal/structural
+!                   one for magnetodynamic and the other for the remaining passes
+! iactrp        = 1 in an analysis with global remeshing, include inactive
+!                   rigid bodies on post file
+! mgnewton      = 1 Use full Newton Raphson iteration for magnetostatic pass
+!
+! iusedens      > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
+! igsigd0       = 1 set varselem(igsigd) to zero in next oasemb
+! iaem          = 1 if marc is called from aem (0 - off - default)
+! icosim        = 1 if marc is used in co-simulation analysis with ADAMS using the CosimEngine
+!               = 2 if marc is used in co-simulation analysis with ADAMS using the ACSI interface
+!               = 3 if marc is used in co-simulation analysis with scFLOW using the CosimEngine
+!               = 4 if marc is used in co-simulation analysis with scFLOW and ADAMS using the CosimEngine
+! inodels       = 1 nodal integration elements 239/240/241 present
+! nlharm        = 0 harmonic subincrements are    linear
+!               = 1 harmonic subincrements are nonlinear
+! iampini       = 0 amplitude of previous harmonic subinc is initial estimate (default)
+!               = 1 zero amplitude is initial estimate
+! iphasetr      = 1 phase transformation material model is used
+! iforminp      flag indicating that contact is switched on via the CONTACT
+!               option in the input file (as opposed to the case that contact
+!               is switched on internally due to cyclic symmetry or model
+!               section creation) 
+! ispecerror    = a+10*b  (only for spectrum response analysis with missing mass option)
+!                 a=0 or a=1 (modal shape with non-zero shift)
+!                 b=0 or b=1 (recover with new assembly of stiffness matrix)
+! icsprg        = set to 1 if spring elements present in model
+! imol          Control flag for molecualr diffusion pass
+! imolt         Permanent control flag for molecualr diffusion pass
+!               Note in coupled analysis imolt will remain as one,
+!               but imol will be zero in stress pass or thermal pass.
+! idatafit      = run Marc to fit parameters
+! iharmpar      = 1 if harmonic parameter option is used
+! inclcase      load case increment use for cyclic plasticity data fitting
+! imultifreq    flag to indicate how many harmonic magnetodynamic passes are computed in coupled
+!               magnetodynamic/thermal(/structural) analyses.
+!               0 or 1 one pass 2 two passes 3 or more is not supported
+! init_elas     use elastic stress-strain law as the material tangent for
+!               the first cycle of an increment
+! ifatig        packed integer telling which fatigue mode is active
+!               1 = elastomer
+!              10 = stress-life
+!             100 = strain-life
+!               = 2 strain-life fatigue
+! iftgmat       = 0 no fatigue material properties in the dat file
+!               = 1 fatigue material properties in the dat file
+! nchybrid      cycle count used for hybrid contact; meant to force an extra iteration
+!               if the overlap for a node in hybrid contact is too large
+! ibuckle       buckle parameter option is active
+! iexpande      set to 1 if expanded elements (248, 249, 250 or 251) are 
+!               present, 0 otherwise
+! matfor        flag for material forces computation
+!               0: Eshleby stress and material force vector not requested
+!               1: output Eshelby stress tensor, but no material force vector
+!               2: output material force vector, but no Eshelby stress tensor
+!               3: output Eshelby stress tensor and material force vector
+!
+!***********************************************************************
+!$omp threadprivate(/marc_concom/)
+!! 

src/Marc/include/creeps2023.1

@@ -0,0 +1,73 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: creeps.cmn
+!
+!        MSC.Marc include file
+!
+real(pReal)   cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b
+integer       icfte,icfst,icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,&
+              icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
+real(pReal)   time_beg_lcase,time_beg_inc,fractol,time_beg_pst
+real(pReal)   fraction_donn,timinc_ol2
+!
+integer       num_creepsr,num_creepsi,num_creeps2r,ncrp_arry
+parameter(num_creepsr=7)
+parameter(num_creepsi=17)
+parameter(num_creeps2r=6)
+parameter(ncrp_arry=7)
+common/marc_creeps/cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b,icfte,icfst,&
+      icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
+common/marc_creeps2/time_beg_lcase,time_beg_inc,fractol,time_beg_pst,fraction_donn,timinc_ol2
+!
+! cptim          Total time at begining of increment.
+! timinc         Incremental time for this step.
+! icfte          Local copy number of slopes of creep strain rate function
+!                versus temperature. Is -1 if exponent law used.
+! icfst          Local copy number of slopes of creep strain rate function
+!                versus equivalent stress. Is -1 if exponent law used.
+! icfeq          Local copy number of slopes of creep strain rate function
+!                versus equivalent strain. Is -1 if exponent law used.
+! icftm          Local copy number of slopes of creep strain rate function
+!                versus time. Is -1 if exponent law used.
+! icetem         Element number that needs to be checked for creep convergence
+!                or, if negative, the number of elements that need to 
+!                be checked. In the latter case the elements to check
+!                are stored in ielcp.
+! mcreep         Maximum nuber of iterations for explicit creep.
+! jcreep         Counter of number of iterations for explicit creep 
+!                procedure. jcreep must be .le. mcreep
+! icpa(1-6)      Pointer to constants in creep strain rate expression.
+! icftmp         Pointer to temperature dependent creep strain rate data.
+! icfstr         Pointer to equivalent stress dependent creep strain rate data.
+! icfqcp         Pointer to equivalent creep strain dependent creep strain
+!                rate data.
+! icfcpm         Pointer to equivalent creep strain rate dependent
+!                creep strain rate data.
+! icrppr         Permanent copy of icreep
+! icrcha         Control flag for creep convergence checking , if set to
+!                1 then testing on absolute change in stress and creep
+!                strain, not relative testing. Input data.
+! icpb(1-4)      Pointer to storage of material id cross reference numbers.
+! iicpmt         creep law type ID
+!                =1 - power law
+!                =2 - solder
+!                =3 - steady-creep 
+!                =4 - hyperbolic steady-creep 
+! iicpa          Pointer to table IDs for constants in creep strain rate 
+!                expression
+!      
+!
+! time_beg_lcase  time at the beginning of the current load case
+! time_beg_inc    time at the beginning of the current increment
+! fractol         fraction of loadcase or increment time when we
+!                 consider it to be finished
+! time_beg_pst    time corresponding to first increment to be
+!                 read in from thermal post file for auto step
+!
+! timinc_old    Time step of the previous increment
+!
+!***********************************************************************
+!!$omp threadprivate(/marc_creeps/)
+!!$omp threadprivate(/marc_creeps2/)
+!! 

src/YAML_parse.f90

@@ -162,7 +162,7 @@ end function parse_flow
 !> @brief Find location of chunk end: ',' '}', or ']'.
 !> @details leaves nested lists ( '[...]' and dicts '{...}') intact
 !--------------------------------------------------------------------------------------------------
-integer function find_end(str,e_char)
+integer(pI64) function find_end(str,e_char)
 
   character(len=*), intent(in) :: str                                                               !< chunk of YAML flow string
   character,        intent(in) :: e_char                                                            !< end of list/dict  ( '}' or ']')

src/YAML_types.f90

@@ -1166,7 +1166,10 @@ function tDict_get_as1dReal(self,k,defaultVal,requiredSize) result(nodeAs1dReal)
   end if
 
   if (present(requiredSize)) then
-    if (requiredSize /= size(nodeAs1dReal)) call IO_error(146,ext_msg=k)
+    if (requiredSize /= size(nodeAs1dReal)) &
+      call IO_error(146,ext_msg=k, &
+                    label1='actual',ID1=size(nodeAs1dReal), &
+                    label2='required',ID2=requiredSize)
   end if
 
 end function tDict_get_as1dReal
@@ -1251,7 +1254,10 @@ function tDict_get_as1dInt(self,k,defaultVal,requiredSize) result(nodeAs1dInt)
   end if
 
   if (present(requiredSize)) then
-    if (requiredSize /= size(nodeAs1dInt)) call IO_error(146,ext_msg=k)
+    if (requiredSize /= size(nodeAs1dInt)) &
+      call IO_error(146,ext_msg=k, &
+                    label1='actual',ID1=size(nodeAs1dInt), &
+                    label2='required',ID2=requiredSize)
   end if
 
 end function tDict_get_as1dInt

src/crystal.f90

@@ -377,6 +377,7 @@ module crystal
 
   public :: &
     crystal_init, &
+    crystal_selfTest, &
     crystal_isotropic_nu, &
     crystal_isotropic_mu, &
     crystal_symmetrize_33, &
@@ -412,7 +413,7 @@ subroutine crystal_init()
 
   print'(/,1x,a)', '<<<+-  crystal init  -+>>>'; flush(IO_STDOUT)
 
-  call selfTest()
+  call crystal_selfTest()
 
 end subroutine crystal_init
 
@@ -2226,7 +2227,7 @@ end function crystal_isotropic_mu
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some crystal functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest
+subroutine crystal_selfTest
 
   real(pREAL), dimension(:,:,:), allocatable :: CoSy
   real(pREAL), dimension(:,:),   allocatable :: system
@@ -2333,6 +2334,6 @@ subroutine selfTest
   if (dNeq(crystal_isotropic_nu(C,'isostress','cF'), crystal_isotropic_nu(C,'isostress'), 1.0e-12_pREAL)) &
     error stop 'isotropic_nu/isostress/cF-tI'
 
-end subroutine selfTest
+end subroutine crystal_selfTest
 
 end module crystal

src/grid/DAMASK_grid.f90

@@ -111,8 +111,6 @@ program DAMASK_grid
     num_solver, &
     num_grid, &
     solver
-  type(tList), pointer :: &
-    load_steps
   character(len=:), allocatable :: &
     fileContent, fname
 

src/grid/grid_mech_spectral_basic.f90

@@ -82,12 +82,6 @@ module grid_mechanical_spectral_basic
     err_BC, &                                                                                       !< deviation from stress BC
     err_div                                                                                         !< RMS of div of P
 
-#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
-  type(MPI_Status) :: status
-#else
-  integer, dimension(MPI_STATUS_SIZE) :: status
-#endif
-
   integer :: &
     totalIter = 0                                                                                   !< total iteration in current increment
 

src/grid/grid_mech_spectral_polarization.f90

@@ -94,12 +94,6 @@ module grid_mechanical_spectral_polarization
     err_curl, &                                                                                     !< RMS of curl of F
     err_div                                                                                         !< RMS of div of P
 
-#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
-  type(MPI_Status) :: status
-#else
-  integer, dimension(MPI_STATUS_SIZE) :: status
-#endif
-
   integer :: &
     totalIter = 0                                                                                   !< total iteration in current increment
 

src/grid/grid_thermal_spectral.f90

@@ -189,7 +189,6 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
   real(pREAL), intent(in) :: &
     Delta_t                                                                                         !< increment in time for current solution
 
-  integer :: i, j, k, ce
   type(tSolutionState) :: solution
   PetscInt  :: devNull
   PetscReal :: T_min, T_max, stagNorm

src/math.f90

@@ -27,8 +27,10 @@ module math
 #if __INTEL_COMPILER >= 1900
   ! do not make use of associated entities available to other modules
   private :: &
+    misc, &
     IO, &
-    config
+    config, &
+    parallelization
 #endif
 
   real(pREAL), parameter :: &
@@ -38,11 +40,11 @@ module math
     INRAD = TAU/360.0_pREAL                                                                         !< conversion from degree to radian
 
   real(pREAL), dimension(3,3), parameter :: &
-    math_I3 = reshape([&
+    math_I3 = real(reshape([&
-      1.0_pREAL,0.0_pREAL,0.0_pREAL, &
+      1, 0, 0, &
-      0.0_pREAL,1.0_pREAL,0.0_pREAL, &
+      0, 1, 0, &
-      0.0_pREAL,0.0_pREAL,1.0_pREAL  &
+      0, 0, 1  &
-      ],shape(math_I3))                                                                             !< 3x3 Identity
+      ],shape(math_I3)),pREAL)                                                                      !< 3x3 Identity
 
   real(pREAL), dimension(*), parameter, private :: &
     NRMMANDEL = [1.0_pREAL, 1.0_pREAL,1.0_pREAL, sqrt(2.0_pREAL), sqrt(2.0_pREAL), sqrt(2.0_pREAL)] !< forward weighting for Mandel notation
@@ -83,9 +85,6 @@ module math
       3,3  &
       ],shape(MAPPLAIN))                                                                            !< arrangement in Plain notation
 
-!---------------------------------------------------------------------------------------------------
- private :: &
-   selfTest
 
 contains
 
@@ -109,20 +108,21 @@ subroutine math_init()
   allocate(seed(randSize))
 
   if (num_generic%contains('random_seed')) then
-    seed = num_generic%get_as1dInt('random_seed',requiredSize=randSize)
+    seed = num_generic%get_as1dInt('random_seed',requiredSize=randSize) &
+         + worldrank*42_MPI_INTEGER_KIND
   else
     call random_seed()
     call random_seed(get = seed)
   end if
 
-  call random_seed(put = seed + worldrank*42_MPI_INTEGER_KIND)
+  call random_seed(put = seed)
   call random_number(randTest)
 
   print'(/,a,i2)',              ' size  of random seed:     ', randSize
   print*,                       'value of random seed:     ', seed
   print'(  a,4(/,26x,f17.14))', ' start of random sequence: ', randTest
 
-  call selfTest()
+  call math_selfTest()
 
 end subroutine math_init
 
@@ -1275,7 +1275,7 @@ end function math_clip
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some math functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest()
+subroutine math_selfTest()
 
   integer, dimension(2,4) :: &
     sort_in_   = reshape([+1,+5,  +5,+6,  -1,-1,  +3,-2],[2,4])
@@ -1447,6 +1447,6 @@ subroutine selfTest()
       error stop 'math_normal(sigma)'
   end block normal_distribution
 
-end subroutine selfTest
+end subroutine math_selfTest
 
 end module math

src/mesh/FEM_utilities.f90

@@ -16,6 +16,7 @@ module FEM_utilities
   use prec
   use config
   use math
+  use misc
   use IO
   use discretization_mesh
   use homogenization

src/mesh/discretization_mesh.f90

@@ -56,7 +56,7 @@ module discretization_mesh
   real(pREAL), dimension(:,:,:), allocatable :: &
     mesh_ipCoordinates                                                                              !< IP x,y,z coordinates (after deformation!)
 
-#ifdef PETSC_USE_64BIT_INDICES
+#if defined(PETSC_USE_64BIT_INDICES) || PETSC_VERSION_MINOR < 17
   external :: &
     DMDestroy
 #endif

src/mesh/mesh_mech_FEM.f90

@@ -72,7 +72,7 @@ module mesh_mechanical_FEM
   real(pREAL), parameter :: eps = 1.0e-18_pREAL
 
   external :: &                                                                                     ! ToDo: write interfaces
-#ifdef PETSC_USE_64BIT_INDICES
+#if defined(PETSC_USE_64BIT_INDICES) || PETSC_VERSION_MINOR < 17
     ISDestroy, &
 #endif
     PetscSectionGetNumFields, &

src/misc.f90

@@ -19,6 +19,7 @@ module misc
 
   public :: &
     misc_init, &
+    misc_selfTest, &
     misc_optional, &
     misc_prefixOptions
 

src/phase_mechanical_plastic_kinehardening.f90

@@ -8,10 +8,9 @@
 submodule(phase:plastic) kinehardening
 
   type :: tParameters
-    real(pREAL) :: &
-      n           = 1.0_pREAL, &                                                                    !< stress exponent for slip
-      dot_gamma_0 = 1.0_pREAL                                                                       !< reference shear strain rate for slip
     real(pREAL),              allocatable, dimension(:) :: &
+      dot_gamma_0, &                                                                                !< reference shear strain rate for slip
+      n, &                                                                                          !< stress exponent for slip
       h_0_xi, &                                                                                     !< initial hardening rate of forest stress per slip family
                                                                                                     !! θ_0,for
       h_0_chi, &                                                                                    !< initial hardening rate of back stress per slip family
@@ -77,6 +76,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
     ph, o,  &
+    N_fam, &
     Nmembers, &
     sizeState, sizeDeltaState, sizeDotState, &
     startIndex, endIndex
@@ -139,6 +139,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
     N_sl         = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
     prm%sum_N_sl = sum(abs(N_sl))
     slipActive: if (prm%sum_N_sl > 0) then
+      N_fam = size(N_sl)
       prm%systems_sl = crystal_labels_slip(N_sl,phase_lattice(ph))
       prm%P = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
 
@@ -152,32 +153,32 @@ module function plastic_kinehardening_init() result(myPlasticity)
         prm%P_nS_neg = prm%P
       end if
 
-      prm%dot_gamma_0 = pl%get_asReal('dot_gamma_0')
-      prm%n           = pl%get_asReal('n')
-
       prm%h_sl_sl = crystal_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'), &
                                                    phase_lattice(ph))
 
-      xi_0          = math_expand(pl%get_as1dReal('xi_0',      requiredSize=size(N_sl)),N_sl)
+      xi_0            = math_expand(pl%get_as1dReal('xi_0',        requiredSize=N_fam),N_sl)
-      prm%xi_inf    = math_expand(pl%get_as1dReal('xi_inf',    requiredSize=size(N_sl)),N_sl)
+      prm%dot_gamma_0 = math_expand(pl%get_as1dReal('dot_gamma_0', requiredSize=N_fam),N_sl)
-      prm%chi_inf   = math_expand(pl%get_as1dReal('chi_inf',   requiredSize=size(N_sl)),N_sl)
+      prm%n           = math_expand(pl%get_as1dReal('n',           requiredSize=N_fam),N_sl)
-      prm%h_0_xi    = math_expand(pl%get_as1dReal('h_0_xi',    requiredSize=size(N_sl)),N_sl)
+      prm%xi_inf      = math_expand(pl%get_as1dReal('xi_inf',      requiredSize=N_fam),N_sl)
-      prm%h_0_chi   = math_expand(pl%get_as1dReal('h_0_chi',   requiredSize=size(N_sl)),N_sl)
+      prm%chi_inf     = math_expand(pl%get_as1dReal('chi_inf',     requiredSize=N_fam),N_sl)
-      prm%h_inf_xi  = math_expand(pl%get_as1dReal('h_inf_xi',  requiredSize=size(N_sl)),N_sl)
+      prm%h_0_xi      = math_expand(pl%get_as1dReal('h_0_xi',      requiredSize=N_fam),N_sl)
-      prm%h_inf_chi = math_expand(pl%get_as1dReal('h_inf_chi', requiredSize=size(N_sl)),N_sl)
+      prm%h_0_chi     = math_expand(pl%get_as1dReal('h_0_chi',     requiredSize=N_fam),N_sl)
-
+      prm%h_inf_xi    = math_expand(pl%get_as1dReal('h_inf_xi',    requiredSize=N_fam),N_sl)
+      prm%h_inf_chi   = math_expand(pl%get_as1dReal('h_inf_chi',   requiredSize=N_fam),N_sl)
 
 !--------------------------------------------------------------------------------------------------
 !  sanity checks
-      if (    prm%dot_gamma_0  <= 0.0_pREAL)   extmsg = trim(extmsg)//' dot_gamma_0'
+      if (any(prm%dot_gamma_0  <= 0.0_pREAL))  extmsg = trim(extmsg)//' dot_gamma_0'
-      if (    prm%n            <= 0.0_pREAL)   extmsg = trim(extmsg)//' n'
+      if (any(prm%n            <= 0.0_pREAL))  extmsg = trim(extmsg)//' n'
       if (any(xi_0             <= 0.0_pREAL))  extmsg = trim(extmsg)//' xi_0'
       if (any(prm%xi_inf       <= 0.0_pREAL))  extmsg = trim(extmsg)//' xi_inf'
       if (any(prm%chi_inf      <= 0.0_pREAL))  extmsg = trim(extmsg)//' chi_inf'
 
     else slipActive
       xi_0 = emptyRealArray
-      allocate(prm%xi_inf, &
+      allocate(prm%dot_gamma_0, &
+               prm%n, &
+               prm%xi_inf, &
                prm%chi_inf, &
                prm%h_0_xi, &
                prm%h_0_chi, &

src/phase_mechanical_plastic_phenopowerlaw.f90

@@ -7,23 +7,21 @@
 submodule(phase:plastic) phenopowerlaw
 
   type :: tParameters
-    real(pREAL) :: &
-      dot_gamma_0_sl = 1.0_pREAL, &                                                                 !< reference shear strain rate for slip
-      dot_gamma_0_tw = 1.0_pREAL, &                                                                 !< reference shear strain rate for twin
-      n_sl           = 1.0_pREAL, &                                                                 !< stress exponent for slip
-      n_tw           = 1.0_pREAL, &                                                                 !< stress exponent for twin
-      f_sat_sl_tw    = 1.0_pREAL, &                                                                 !< push-up factor for slip saturation due to twinning
-      c_1            = 1.0_pREAL, &
-      c_2            = 1.0_pREAL, &
-      c_3            = 1.0_pREAL, &
-      c_4            = 1.0_pREAL, &
-      h_0_sl_sl      = 1.0_pREAL, &                                                                 !< reference hardening slip - slip
-      h_0_tw_sl      = 1.0_pREAL, &                                                                 !< reference hardening twin - slip
-      h_0_tw_tw      = 1.0_pREAL, &                                                                 !< reference hardening twin - twin
-      a_sl           = 1.0_pREAL
     real(pREAL),               allocatable, dimension(:) :: &
+      dot_gamma_0_sl, &                                                                             !< reference shear strain rate for slip
+      dot_gamma_0_tw, &                                                                             !< reference shear strain rate for twin
+      a_sl, &
+      n_sl, &                                                                                       !< stress exponent for slip
+      n_tw, &                                                                                       !< stress exponent for twin
       xi_inf_sl, &                                                                                  !< maximum critical shear stress for slip
-      h_int, &                                                                                      !< per family hardening activity (optional)
+      f_sat_sl_tw, &                                                                                !< push-up factor for slip saturation due to twinning
+      c_1, &
+      c_2, &
+      c_3, &
+      c_4, &
+      h_0_sl_sl, &                                                                                  !< reference hardening slip - slip
+      h_0_tw_sl, &                                                                                  !< reference hardening twin - slip
+      h_0_tw_tw, &                                                                                  !< reference hardening twin - twin
       gamma_char                                                                                    !< characteristic shear for twins
     real(pREAL),               allocatable, dimension(:,:) :: &
       h_sl_sl, &                                                                                    !< slip resistance from slip activity
@@ -81,6 +79,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
     ph, i, &
+    N_fam, &
     Nmembers, &
     sizeState, sizeDotState, &
     startIndex, endIndex
@@ -90,7 +89,8 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
   real(pREAL), dimension(:), allocatable :: &
     xi_0_sl, &                                                                                      !< initial critical shear stress for slip
     xi_0_tw, &                                                                                      !< initial critical shear stress for twin
-    a                                                                                               !< non-Schmid coefficients
+    a, &                                                                                            !< non-Schmid coefficients
+    ones
   character(len=:), allocatable :: &
     refs, &
     extmsg
@@ -134,20 +134,26 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
     prm%output = pl%get_as1dStr('output',defaultVal=emptyStrArray)
 #endif
 
+
+    N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
+    N_tw = pl%get_as1dInt('N_tw',defaultVal=emptyIntArray)
+    prm%sum_N_sl = sum(abs(N_sl))
+    prm%sum_N_tw = sum(abs(N_tw))
+
 !--------------------------------------------------------------------------------------------------
 ! slip related parameters
-    N_sl         = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
-    prm%sum_N_sl = sum(abs(N_sl))
     slipActive: if (prm%sum_N_sl > 0) then
-      prm%dot_gamma_0_sl        = pl%get_asReal('dot_gamma_0_sl')
+      N_fam = size(N_sl)
-      prm%n_sl                  = pl%get_asReal('n_sl')
+      ones = [(1.0_pREAL,i=1,N_fam)]
-      prm%a_sl                  = pl%get_asReal('a_sl')
+      prm%dot_gamma_0_sl = math_expand(pl%get_as1dReal('dot_gamma_0_sl',requiredSize=N_fam,defaultVal=    ones), N_sl)
-      prm%h_0_sl_sl             = pl%get_asReal('h_0_sl-sl')
+      prm%n_sl        = math_expand(pl%get_as1dReal('n_sl',       requiredSize=N_fam,defaultVal=          ones), N_sl)
-
+      prm%a_sl        = math_expand(pl%get_as1dReal('a_sl',       requiredSize=N_fam,defaultVal=          ones), N_sl)
-      xi_0_sl       = math_expand(pl%get_as1dReal('xi_0_sl',   requiredSize=size(N_sl)),N_sl)
+      prm%h_0_sl_sl   = math_expand(pl%get_as1dReal('h_0_sl-sl',  requiredSize=N_fam,defaultVal=0.0_pREAL*ones), N_sl)
-      prm%xi_inf_sl = math_expand(pl%get_as1dReal('xi_inf_sl', requiredSize=size(N_sl)),N_sl)
+      prm%c_1         = math_expand(pl%get_as1dReal('c_1',        requiredSize=N_fam,defaultVal=0.0_pREAL*ones), N_sl)
-      prm%h_int     = math_expand(pl%get_as1dReal('h_int',     requiredSize=size(N_sl), &
+      prm%c_2         = math_expand(pl%get_as1dReal('c_2',        requiredSize=N_fam,defaultVal=          ones), N_sl)
-                                                        defaultVal=[(0.0_pREAL,i=1,size(N_sl))]),N_sl)
+      xi_0_sl         = math_expand(pl%get_as1dReal('xi_0_sl',    requiredSize=N_fam),                           N_sl)
+      prm%xi_inf_sl   = math_expand(pl%get_as1dReal('xi_inf_sl',  requiredSize=N_fam),                           N_sl)
+      prm%f_sat_sl_tw = math_expand(pl%get_as1dReal('f_sat_sl-tw',requiredSize=N_fam,defaultVal=0.0_pREAL*ones), N_sl)
 
       prm%h_sl_sl = crystal_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'),phase_lattice(ph))
 
@@ -166,35 +172,37 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
       prm%systems_sl = crystal_labels_slip(N_sl,phase_lattice(ph))
 
       ! sanity checks
-      if (    prm%dot_gamma_0_sl <= 0.0_pREAL)    extmsg = trim(extmsg)//' dot_gamma_0_sl'
+      if (any(prm%dot_gamma_0_sl <= 0.0_pREAL))   extmsg = trim(extmsg)//' dot_gamma_0_sl'
-      if (    prm%a_sl           <= 0.0_pREAL)    extmsg = trim(extmsg)//' a_sl'
+      if (any(prm%n_sl           <= 0.0_pREAL))   extmsg = trim(extmsg)//' n_sl'
-      if (    prm%n_sl           <= 0.0_pREAL)    extmsg = trim(extmsg)//' n_sl'
+      if (any(prm%a_sl           <= 0.0_pREAL))   extmsg = trim(extmsg)//' a_sl'
       if (any(xi_0_sl            <= 0.0_pREAL))   extmsg = trim(extmsg)//' xi_0_sl'
       if (any(prm%xi_inf_sl      <= 0.0_pREAL))   extmsg = trim(extmsg)//' xi_inf_sl'
 
     else slipActive
       xi_0_sl = emptyRealArray
-      allocate(prm%xi_inf_sl, &
+      allocate(prm%dot_gamma_0_sl, &                                                                             !< reference shear strain rate for slip
-               prm%h_int, &
+               prm%a_sl, &
+               prm%n_sl, &                                                                                       !< stress exponent for slip
+               prm%xi_inf_sl, &                                                                                  !< maximum critical shear stress for slip
+               prm%f_sat_sl_tw, &                                                                                !< push-up factor for slip saturation due to twinning
+               prm%c_1, &
+               prm%c_2, &
+               prm%h_0_sl_sl, &                                                                                  !< reference hardening slip - slip
                source=emptyRealArray)
       allocate(prm%h_sl_sl(0,0))
     end if slipActive
 
 !--------------------------------------------------------------------------------------------------
 ! twin related parameters
-    N_tw         = pl%get_as1dInt('N_tw', defaultVal=emptyIntArray)
-    prm%sum_N_tw = sum(abs(N_tw))
     twinActive: if (prm%sum_N_tw > 0) then
-      prm%c_1             = pl%get_asReal('c_1',defaultVal=0.0_pREAL)
+      N_fam = size(N_tw)
-      prm%c_2             = pl%get_asReal('c_2',defaultVal=1.0_pREAL)
+      ones = [(1.0_pREAL,i=1,N_fam)]
-      prm%c_3             = pl%get_asReal('c_3',defaultVal=0.0_pREAL)
+      prm%dot_gamma_0_tw = math_expand(pl%get_as1dReal('dot_gamma_0_tw', requiredSize=N_fam,defaultVal=ones), N_tw)
-      prm%c_4             = pl%get_asReal('c_4',defaultVal=0.0_pREAL)
+      prm%n_tw      = math_expand(pl%get_as1dReal('n_tw',      requiredSize=N_fam,defaultVal=          ones), N_tw)
-      prm%dot_gamma_0_tw  = pl%get_asReal('dot_gamma_0_tw')
+      prm%c_3       = math_expand(pl%get_as1dReal('c_3',       requiredSize=N_fam,defaultVal=0.0_pREAL*ones), N_tw)
-      prm%n_tw            = pl%get_asReal('n_tw')
+      prm%c_4       = math_expand(pl%get_as1dReal('c_4',       requiredSize=N_fam,defaultVal=0.0_pREAL*ones), N_tw)
-      prm%f_sat_sl_tw     = pl%get_asReal('f_sat_sl-tw')
+      prm%h_0_tw_tw = math_expand(pl%get_as1dReal('h_0_tw-tw', requiredSize=N_fam,defaultVal=0.0_pReal*ones), N_tw)
-      prm%h_0_tw_tw       = pl%get_asReal('h_0_tw-tw')
+      xi_0_tw       = math_expand(pl%get_as1dReal('xi_0_tw',   requiredSize=N_fam),                           N_tw)
-
-      xi_0_tw = math_expand(pl%get_as1dReal('xi_0_tw',requiredSize=size(N_tw)),N_tw)
 
       prm%gamma_char = crystal_characteristicShear_twin(N_tw,phase_lattice(ph),phase_cOverA(ph))
       prm%h_tw_tw    = crystal_interaction_TwinByTwin(N_tw,pl%get_as1dReal('h_tw-tw'),phase_lattice(ph))
@@ -203,27 +211,33 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
       prm%systems_tw = crystal_labels_twin(N_tw,phase_lattice(ph))
 
       ! sanity checks
-      if (prm%dot_gamma_0_tw <= 0.0_pREAL)  extmsg = trim(extmsg)//' dot_gamma_0_tw'
+      if (any(prm%dot_gamma_0_tw <= 0.0_pREAL))   extmsg = trim(extmsg)//' dot_gamma_0_tw'
-      if (prm%n_tw           <= 0.0_pREAL)  extmsg = trim(extmsg)//' n_tw'
+      if (any(prm%n_tw           <= 0.0_pREAL))   extmsg = trim(extmsg)//' n_tw'
+      if (any(xi_0_tw            <= 0.0_pREAL))   extmsg = trim(extmsg)//' xi_0_tw'
 
     else twinActive
       xi_0_tw = emptyRealArray
-      allocate(prm%gamma_char,source=emptyRealArray)
+      allocate(prm%dot_gamma_0_tw, &                                                                             !< reference shear strain rate for twin
+               prm%n_tw, &                                                                                       !< stress exponent for twin
+               prm%c_3, &
+               prm%c_4, &
+               prm%gamma_char, &                                                                                    !< characteristic shear for twins
+               prm%h_0_tw_sl, &                                                                                  !< reference hardening twin - slip
+               prm%h_0_tw_tw, &                                                                                  !< reference hardening twin - twin
+               source=emptyRealArray)
       allocate(prm%h_tw_tw(0,0))
     end if twinActive
 
 !--------------------------------------------------------------------------------------------------
 ! slip-twin related parameters
     slipAndTwinActive: if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then
-      prm%h_0_tw_sl  = pl%get_asReal('h_0_tw-sl')
+      prm%h_0_tw_sl = math_expand(pl%get_as1dReal('h_0_tw-sl',requiredSize=N_fam,defaultVal=0.0_pReal*ones), N_tw)
-      prm%h_sl_tw    = crystal_interaction_SlipByTwin(N_sl,N_tw,pl%get_as1dReal('h_sl-tw'), &
+      prm%h_sl_tw    = crystal_interaction_SlipByTwin(N_sl,N_tw,pl%get_as1dReal('h_sl-tw'),phase_lattice(ph))
-                                                      phase_lattice(ph))
+      prm%h_tw_sl    = crystal_interaction_TwinBySlip(N_tw,N_sl,pl%get_as1dReal('h_tw-sl'),phase_lattice(ph))
-      prm%h_tw_sl    = crystal_interaction_TwinBySlip(N_tw,N_sl,pl%get_as1dReal('h_tw-sl'), &
-                                                      phase_lattice(ph))
     else slipAndTwinActive
       allocate(prm%h_sl_tw(prm%sum_N_sl,prm%sum_N_tw))                                              ! at least one dimension is 0
       allocate(prm%h_tw_sl(prm%sum_N_tw,prm%sum_N_sl))                                              ! at least one dimension is 0
-      prm%h_0_tw_sl = 0.0_pREAL
+      prm%h_0_tw_sl = [(0.0_pREAL,i=1,size(N_tw))]
     end if slipAndTwinActive
 
 !--------------------------------------------------------------------------------------------------
@@ -344,10 +358,10 @@ module function phenopowerlaw_dotState(Mp,ph,en) result(dotState)
     dotState
 
   real(pREAL) :: &
-    xi_sl_sat_offset,&
     sumF
   real(pREAL), dimension(param(ph)%sum_N_sl) :: &
     dot_gamma_sl_pos,dot_gamma_sl_neg, &
+    xi_sl_sat_offset, &
     left_SlipSlip
 
   associate(prm => param(ph), stt => state(ph), &
@@ -362,10 +376,11 @@ module function phenopowerlaw_dotState(Mp,ph,en) result(dotState)
     sumF = sum(stt%gamma_tw(:,en)/prm%gamma_char)
 
     xi_sl_sat_offset = prm%f_sat_sl_tw*sqrt(sumF)
+
     left_SlipSlip = sign(abs(1.0_pREAL-stt%xi_sl(:,en) / (prm%xi_inf_sl+xi_sl_sat_offset))**prm%a_sl, &
                              1.0_pREAL-stt%xi_sl(:,en) / (prm%xi_inf_sl+xi_sl_sat_offset))
 
-    dot_xi_sl = prm%h_0_sl_sl * (1.0_pREAL + prm%c_1 * sumF**prm%c_2) * (1.0_pREAL + prm%h_int) &
+    dot_xi_sl = prm%h_0_sl_sl * (1.0_pREAL + prm%c_1 * sumF**prm%c_2) &
                 * left_SlipSlip * matmul(prm%h_sl_sl,dot_gamma_sl) &
               + matmul(prm%h_sl_tw,dot_gamma_tw)
 

src/rotations.f90

@@ -92,6 +92,7 @@ module rotations
 
   public :: &
     rotations_init, &
+    rotations_selfTest, &
     eu2om
 
 contains
@@ -99,14 +100,14 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Do self test.
 !--------------------------------------------------------------------------------------------------
-subroutine rotations_init
+subroutine rotations_init()
 
   print'(/,1x,a)', '<<<+-  rotations init  -+>>>'; flush(IO_STDOUT)
 
   print'(/,1x,a)', 'D. Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015'
   print'(  1x,a)', 'https://doi.org/10.1088/0965-0393/23/8/083501'
 
-  call selfTest()
+  call rotations_selfTest()
 
 end subroutine rotations_init
 
@@ -757,7 +758,7 @@ end function conjugateQuaternion
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some rotations functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest()
+subroutine rotations_selfTest()
 
   type(tRotation)                 :: R
   real(pREAL), dimension(4)       :: qu
@@ -841,7 +842,7 @@ subroutine selfTest()
 
   end function quaternion_equal
 
-end subroutine selfTest
+end subroutine rotations_selfTest
 
 
 end module rotations

src/tables.f90

@@ -25,7 +25,8 @@ module tables
 
   public :: &
     table, &
-    tables_init
+    tables_init, &
+    tables_selfTest
 
 contains
 
@@ -37,7 +38,7 @@ subroutine tables_init()
 
   print'(/,1x,a)', '<<<+-  tables init  -+>>>'; flush(IO_STDOUT)
 
-  call selfTest()
+  call tables_selfTest()
 
 end subroutine tables_init
 
@@ -106,7 +107,7 @@ end function eval
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of table functionality.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest()
+subroutine tables_selfTest()
 
   type(tTable) :: t
   real(pREAL), dimension(*), parameter :: &
@@ -140,6 +141,6 @@ subroutine selfTest()
     if (dNeq(y_true(i),t%at(x_eval(i)))) error stop 'table eval/dict'
   end do
 
-end subroutine selfTest
+end subroutine tables_selfTest
 
 end module tables

src/test/DAMASK_test.f90

@@ -1,15 +1,61 @@
 program DAMASK_test
+
   use parallelization
   use HDF5_utilities
+  use IO
 
   use test_prec
+  use test_misc
+  use test_math
+  use test_tables
+  use test_crystal
+  use test_rotations
+  use test_IO
   use test_HDF5_utilities
 
-  call prec_test()
+  external :: quit
+
+  character(len=*), parameter :: &
+    ok  = achar(27)//'[32mok'//achar(27)//'[0m', &
+    fmt = '(3x,a,T19,a,1x)'
 
   call parallelization_init()
   call HDF5_utilities_init()
 
-  call HDF5_utilities_test()
+  write(IO_STDOUT,fmt='(/,1x,a,/)') achar(27)//'[1m'//'testing'//achar(27)//'[0m'
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'prec','...'
+  call test_prec_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'misc','...'
+  call test_misc_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'math','...'
+  call test_math_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'tables','...'
+  call test_tables_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'crystal','...'
+  call test_crystal_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'rotations','...'
+  call test_rotations_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'IO','...'
+  call test_IO_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  write(IO_STDOUT,fmt=fmt, advance='no') 'HDF5_utilities','...'
+  call test_HDF5_utilities_run()
+  write(IO_STDOUT,fmt='(a)') ok
+
+  call quit(0)
 
 end program DAMASK_test

src/test/test_HDF5_utilities.f90

@@ -6,20 +6,18 @@ module test_HDF5_utilities
   implicit none(type,external)
 
   private
-  public :: HDF5_utilities_test
+  public :: test_HDF5_utilities_run
 
   contains
 
-subroutine HDF5_utilities_test()
+subroutine test_HDF5_utilities_run()
 
-  print*, 'begin test HDF5_utilities'
+  call read_write()
-  call test_read_write()
-  print*, 'end test HDF5_utilities'
 
-end subroutine HDF5_utilities_test
+end subroutine test_HDF5_utilities_run
 
 
-subroutine test_read_write()
+subroutine read_write()
 
   integer(HID_T) :: f
   real(pREAL), dimension(3) :: d_in,d_out
@@ -34,6 +32,6 @@ subroutine test_read_write()
 
   if (any(d_in /= d_out)) error stop 'test_read_write'
 
-end subroutine test_read_write
+end subroutine read_write
 
 end module test_HDF5_utilities

src/test/test_IO.f90

@@ -0,0 +1,17 @@
+module test_IO
+  use IO
+
+  implicit none(type,external)
+
+  private
+  public :: test_IO_run
+
+  contains
+
+subroutine test_IO_run()
+
+  call IO_selfTest()
+
+end subroutine test_IO_run
+
+end module test_IO

src/test/test_crystal.f90

@@ -0,0 +1,17 @@
+module test_crystal
+  use crystal
+
+  implicit none(type,external)
+
+  private
+  public :: test_crystal_run
+
+  contains
+
+subroutine test_crystal_run()
+
+  call crystal_selfTest()
+
+end subroutine test_crystal_run
+
+end module test_crystal

src/test/test_math.f90

@@ -0,0 +1,17 @@
+module test_math
+  use math
+
+  implicit none(type,external)
+
+  private
+  public :: test_math_run
+
+  contains
+
+subroutine test_math_run()
+
+  call math_selfTest()
+
+end subroutine test_math_run
+
+end module test_math

src/test/test_misc.f90

@@ -0,0 +1,17 @@
+module test_misc
+  use misc
+
+  implicit none(type,external)
+
+  private
+  public :: test_misc_run
+
+  contains
+
+subroutine test_misc_run()
+
+  call misc_selfTest()
+
+end subroutine test_misc_run
+
+end module test_misc

src/test/test_prec.f90

@@ -4,16 +4,14 @@ module test_prec
   implicit none(type,external)
 
   private
-  public :: prec_test
+  public :: test_prec_run
 
   contains
 
-subroutine prec_test()
+subroutine test_prec_run()
 
-  print*, 'begin test prec'
   call prec_selfTest()
-  print*, 'end test prec'
 
-end subroutine prec_test
+end subroutine test_prec_run
 
 end module test_prec

src/test/test_rotations.f90

@@ -0,0 +1,17 @@
+module test_rotations
+  use rotations
+
+  implicit none(type,external)
+
+  private
+  public :: test_rotations_run
+
+  contains
+
+subroutine test_rotations_run()
+
+  call rotations_selfTest()
+
+end subroutine test_rotations_run
+
+end module test_rotations

src/test/test_tables.f90

@@ -0,0 +1,17 @@
+module test_tables
+  use tables
+
+  implicit none(type,external)
+
+  private
+  public :: test_tables_run
+
+  contains
+
+subroutine test_tables_run()
+
+  call tables_selfTest()
+
+end subroutine test_tables_run
+
+end module test_tables