adjustments to patchfile required for marc2021/2022 spack packages

install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch

@@ -1,18 +1,22 @@
 ---
 +++
-@@ -119,6 +119,11 @@ if test "$MSCCOSIM_VERSION" = ""; then
+@@ -119,6 +119,15 @@ if test "$MSCCOSIM_VERSION" = ""; then
    MSCCOSIM_VERSION="2020"
  fi
 
 +# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
-+H5FC="$(h5fc -shlib -show)"
-+HDF5_LIB=${H5FC//ifort/}
++H5FC=$(h5fc -shlib -show)
++if [[ "$H5FC" == *"$dir is"* ]]; then
++  H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -integer-size 64 -real-size 64 -qopenmp/g")
++  H5FC=${H5FC%-lmpifort*}
++fi
++HDF5_LIB=${H5FC//*"ifort"/}
 +FCOMP="$H5FC"
 +
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
   DLLOUTDIR="$MARC_LIB"
-@@ -439,7 +444,7 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
+@@ -439,7 +448,7 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
    I8DEFINES=
    I8CDEFINES=
  else
@@ -22,7 +26,7 @@
    I8CDEFINES="-U_DOUBLE -D_SINGLE"
  fi
 
-@@ -556,7 +561,7 @@ then
+@@ -556,7 +565,7 @@ then
  PROFILE=" $PROFILE -pg"
  fi
 
@@ -31,7 +35,7 @@
  if test "$MTHREAD" = "OPENMP"
  then
    FORT_OPT=" $FORT_OPT -qopenmp"
-@@ -569,7 +574,7 @@ else
+@@ -569,7 +578,7 @@ else
    FORT_OPT=" $FORT_OPT -save -zero"
  fi
  if test "$MARCHDF_HDF" = "HDF"; then
@@ -40,7 +44,7 @@
  fi
 
  FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
-@@ -583,6 +588,30 @@ FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -583,6 +592,30 @@ FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
  #  for compiling free form f90 files. high opt, integer(4)
  FORTF90="$FCOMP -c -O3"
 
@@ -71,7 +75,7 @@
  if test "$MARCDEBUG" = "ON"
  then
    FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
-@@ -739,7 +768,7 @@ SECLIBS="-L$MARC_LIB -llapi"
+@@ -739,7 +772,7 @@ SECLIBS="-L$MARC_LIB -llapi"
 
  SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
    -L$MARC_MKL \
@@ -80,7 +84,7 @@
 
  SOLVERLIBS_DLL=${SOLVERLIBS}
  if test "$AEM_DLL" -eq 1
-@@ -762,7 +791,7 @@ then
+@@ -762,7 +795,7 @@ then
   OPENSSL=NONE
  fi
 
@@ -89,7 +93,7 @@
 
  # Uncomment the following lines to turn on the trace and comment out the next 4 lines
  # if test $MPITYPE = intelmpi
-@@ -772,7 +801,7 @@ SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
+@@ -772,7 +805,7 @@ SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
  # fi
  if test $MPITYPE = intelmpi
  then

install/MarcMentat/2022.1/Marc_tools/include_linux64.patch

@@ -5,14 +5,18 @@
  fi
  
 +# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
-+H5FC="$(h5fc -shlib -show)"
-+HDF5_LIB=${H5FC//ifort/}
++H5FC=$(h5fc -shlib -show)
++if [[ "$H5FC" == *"$dir is"* ]]; then
++  H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -integer-size 64 -real-size 64 -qopenmp/g")
++  H5FC=${H5FC%-lmpifort*}
++fi
++HDF5_LIB=${H5FC//*"ifort"/}
 +FCOMP="$H5FC"
 +
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
   DLLOUTDIR="$MARC_LIB"
-@@ -477,8 +482,8 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
+@@ -477,8 +486,8 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
    I8DEFINES=
    I8CDEFINES=
  else
@@ -22,7 +26,7 @@
    I8CDEFINES="-U_DOUBLE -D_SINGLE"
  fi
  
-@@ -594,7 +599,7 @@ then
+@@ -594,7 +605,7 @@ then
  PROFILE=" $PROFILE -pg"
  fi
  
@@ -31,7 +35,7 @@
  if test "$MTHREAD" = "OPENMP"
  then
    FORT_OPT=" $FORT_OPT -qopenmp"
-@@ -607,7 +612,7 @@ else
+@@ -607,7 +616,7 @@ else
    FORT_OPT=" $FORT_OPT -save -zero"
  fi
  if test "$MARCHDF_HDF" = "HDF"; then
@@ -40,7 +44,7 @@
  fi
  
  FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
-@@ -621,6 +626,29 @@ FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -621,6 +630,29 @@ FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
  #  for compiling free form f90 files. high opt, integer(4)
  FORTF90="$FCOMP -c -O3"
 

python/damask/solver/_marc.py

@@ -10,18 +10,26 @@ _damask_root = str(Path(__file__).parents[3])
 class Marc:
     """Wrapper to run DAMASK with MSC Marc."""
 
-    def __init__(self,marc_version=_marc_version,marc_root=_marc_root,damask_root=_damask_root):
+    def __init__(self,
+                 version: str = _marc_version,
+                 marc_root: str = _marc_root,
+                 damask_root: str = _damask_root):
         """
         Create a Marc solver object.
 
         Parameters
         ----------
-        version : string
-            Marc version
+        version : str, optional
+            Marc version. Defaults to latest supported Marc version.
+        marc_root : str, optional
+            Marc root location. Defaults to /opt/msc.
+        damask_root : str, optional
+            DAMASK root location.
+            Default is autodected based on location of the Python library.
 
         """
-        self.marc_version = marc_version
-        self.marc_root    = Path(marc_root)
+        self.marc_version = version
+        self.marc_root = Path(marc_root)
         self.damask_root = Path(damask_root)
 
     @property
@@ -44,9 +52,10 @@ class Marc:
         return path_tools
 
 
-    def submit_job(self, model, job,
-                   compile      = False,
-                   optimization = ''):
+    def submit_job(self, model: str, job: str,
+                   compile: bool = False,
+                   optimization: str = '',
+                   env = None):
         """
         Assemble command line arguments and call Marc executable.
 
@@ -62,6 +71,8 @@ class Marc:
         optimization : str, optional
             Optimization level '' (-O0), 'l' (-O1), or 'h' (-O3).
             Defaults to ''.
+        env : dict, optional
+            Environment for execution.
 
         """
         usersub = (self.damask_root/'src/Marc/DAMASK_Marc').with_suffix('.f90' if compile else '.marc')
@@ -73,18 +84,16 @@ class Marc:
 
         cmd = f'{self.tools_path/script} -jid {model}_{job} -nprocd 1 -autorst 0 -ci n -cr n -dcoup 0 -b no -v no ' \
             + (f'-u {usersub} -save y' if compile else f'-prog {usersub.with_suffix("")}')
-
         print(cmd)
 
-        ret = subprocess.run(shlex.split(cmd),capture_output=True)
+        ret = subprocess.run(shlex.split(cmd),capture_output=True,env=env)
 
-        try:
-            v = int(re.search('Exit number ([0-9]+)',ret.stderr.decode()).group(1))
-            if 3004 != v:
+        if (m := re.search('Exit number ([0-9]+)',ret.stderr.decode())) is not None:
+            if 3004 != (v := int(m.group(1))):
                 print(ret.stderr.decode())
                 print(ret.stdout.decode())
                 raise RuntimeError(f'Marc simulation failed ({v})')
-        except (AttributeError,ValueError):
+        else:
             print(ret.stderr.decode())
             print(ret.stdout.decode())
             raise RuntimeError('Marc simulation failed (unknown return value)')