Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development

Conflicts:
	code/math.f90

code/DAMASK_abaqus_exp.f

@@ -35,14 +35,24 @@ contains
 !> @brief just reporting 
 !--------------------------------------------------------------------------------------------------
 subroutine DAMASK_interface_init
-
+ integer, dimension(8) :: &
+   dateAndTime                                                                                      ! type default integer
+ call date_and_time(values = dateAndTime)
  write(6,'(/,a)') ' <<<+-  DAMASK_abaqus_exp  -+>>>'
+ write(6,'(/,a)')              ' Version: '//DAMASKVERSION
+ write(6,'(a,2(i2.2,a),i4.4)') ' Date:    ',dateAndTime(3),'/',&
+                                            dateAndTime(2),'/',&
+                                            dateAndTime(1) 
+ write(6,'(a,2(i2.2,a),i2.2)') ' Time:    ',dateAndTime(5),':',&
+                                            dateAndTime(6),':',&
+                                            dateAndTime(7)  
  write(6,'(/,a)') ' <<<+-  DAMASK_interface init  -+>>>'
-#include "compilation_info.f90" 
+#include "compilation_info.f90"  
 
 end subroutine DAMASK_interface_init
 
 
+
 !--------------------------------------------------------------------------------------------------
 !> @brief using Abaqus/Explicit function to get working directory name
 !--------------------------------------------------------------------------------------------------

code/DAMASK_abaqus_std.f

@@ -35,8 +35,17 @@ contains
 !> @brief just reporting 
 !--------------------------------------------------------------------------------------------------
 subroutine DAMASK_interface_init
-
+ integer, dimension(8) :: &
+   dateAndTime                                                                                      ! type default integer
+ call date_and_time(values = dateAndTime)
  write(6,'(/,a)') ' <<<+-  DAMASK_abaqus_std  -+>>>'
+ write(6,'(/,a)')              ' Version: '//DAMASKVERSION
+ write(6,'(a,2(i2.2,a),i4.4)') ' Date:    ',dateAndTime(3),'/',&
+                                            dateAndTime(2),'/',&
+                                            dateAndTime(1) 
+ write(6,'(a,2(i2.2,a),i2.2)') ' Time:    ',dateAndTime(5),':',&
+                                            dateAndTime(6),':',&
+                                            dateAndTime(7)  
  write(6,'(/,a)') ' <<<+-  DAMASK_interface init  -+>>>'
 #include "compilation_info.f90"  
 

code/math.f90

@@ -2094,10 +2094,9 @@ pure function math_invariantsSym33(m)
  real(pReal), dimension(3) :: math_invariantsSym33
 
  math_invariantsSym33(1) = math_trace33(m)
-
- math_invariantsSym33(2) = math_invariantsSym33(1)**2.0_pReal/2.0_pReal-  (M(1,1)**2.0_pReal+M(2,2)**2.0_pReal+M(3,3)**2.0_pReal)&
-                                     /2.0_pReal-M(1,2)*M(2,1)-M(1,3)*M(3,1)-M(2,3)*M(3,2)
- math_invariantsSym33(3) = math_det33(m)
+ math_invariantsSym33(2) = m(1,1)*m(2,2) + m(1,1)*m(3,3) + m(2,2)*m(3,3) &
+                         -(m(1,2)**2     + m(1,3)**2     + m(2,3)**2)
+ math_invariantsSym33(3) = math_detSym33(m)
 
 end function math_invariantsSym33
 

installation/mods_Abaqus/abaqus_v6.env

@@ -12,6 +12,7 @@
 # Compile_cpp and link_exe for Abaqus make utility.
 #
 import os, re, glob, driverUtils
+from damask import version as DAMASKVERSION
 
 # Use the version in $PATH
 fortCmd = "ifort"
@@ -34,7 +35,8 @@ compile_fortran = (fortCmd + " -c -fPIC -auto -shared-intel " +
                    "-I%I -I../lib -free -O1 -fpp -openmp " +
                    "-ftz -diag-disable 5268 " +
                    "-implicitnone -assume byterecl -stand f08 -standard-semantics " +
-                   "-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4")
+                   "-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4 " +
+                   '-DDAMASKVERSION=\\\"%s\\\"'%DAMASKVERSION)
 
 # Abaqus/CAE will generate an input file without parts and assemblies.
 cae_no_parts_input_file=ON

installation/mods_Abaqus/abaqus_v6_serial.env

@@ -12,6 +12,7 @@
 # Compile_cpp and link_exe for Abaqus make utility.
 #
 import os, re, glob, driverUtils
+from damask import version as DAMASKVERSION
 
 # Use the version in $PATH
 fortCmd = "ifort"
@@ -29,15 +30,13 @@ fortCmd = "ifort"
 # -assume byterecl             count record length in bytes
 # -real-size 64 -DFLOAT=8      assume size of real to be 8 bytes, matches our definition of pReal
 # -integer-size 32 -DINT=4     assume size of integer to be 4 bytes, matches our definition of pInt
-# -L/usr/lib64 -L/usr/lib      search path for lapack libraries
-# -Wl,-rpath=/usr/lib64,-rpath=/usr/lib run path for lapack libraries
-# -llapack                     link against lapack
 
 compile_fortran = (fortCmd + " -c -fPIC -auto -shared-intel " + 
                    "-I%I -I../lib -free -O1 -fpp " +
                    "-ftz -diag-disable 5268 " +
                    "-implicitnone -assume byterecl -stand f08 -standard-semantics " +
-                   "-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4")
+                   "-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4 " +
+                   '-DDAMASKVERSION=\\\"%s\\\"'%DAMASKVERSION)
 
 # Abaqus/CAE will generate an input file without parts and assemblies.
 cae_no_parts_input_file=ON

lib/damask/util.py

@@ -180,7 +180,6 @@ other codes refers to the source code of minpack.py:
 '''
 from numpy import (array, arcsin, asarray, cos, dot, eye, empty_like,
                    isscalar,finfo, take, triu, transpose, sqrt, sin)
-from scipy.optimize import _minpack
 
 def _check_func(checker, argname, thefunc, x0, args, numinputs,
                 output_shape=None):
@@ -279,6 +278,7 @@ def _ext2intLocal(bound):
 def leastsqBound(func, x0, args=(), bounds=None, Dfun=None, full_output=0,
                  col_deriv=0, ftol=1.49012e-8, xtol=1.49012e-8,
                  gtol=0.0, maxfev=0, epsfcn=None, factor=100, diag=None):
+    from scipy.optimize import _minpack
     '''
     An internal parameter list is used to enforce contraints on the fitting 
     parameters. The transfomation is based on that of MINUIT package.