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DAMASK_EICMD
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Merge branch 'misc-improvements' into development

This commit is contained in:
f.basile 2020-05-16 12:59:44 +02:00
parent 45e608e71b 4340d30f05
commit a38aca9351
25 changed files with 303 additions and 184 deletions
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4
CMakeLists.txt
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@ -108,9 +108,9 @@ if (DAMASK_SOLVER STREQUAL "grid")
project (damask-grid Fortran C) project (damask-grid Fortran C)
add_definitions (-DGrid) add_definitions (-DGrid)
message ("Building Grid Solver\n") message ("Building Grid Solver\n")
elseif (DAMASK_SOLVER STREQUAL "fem" OR DAMASK_SOLVER STREQUAL "mesh") elseif (DAMASK_SOLVER STREQUAL "mesh")
project (damask-mesh Fortran C) project (damask-mesh Fortran C)
add_definitions (-DFEM) add_definitions (-DMesh)
message ("Building Mesh Solver\n") message ("Building Mesh Solver\n")
else () else ()
message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined") message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined")

6
Makefile
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@ -2,19 +2,23 @@ SHELL = /bin/sh
######################################################################################## ########################################################################################
# Makefile for the installation of DAMASK # Makefile for the installation of DAMASK
######################################################################################## ########################################################################################
DAMASK_ROOT = $(shell python -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser('$(pwd)'))))") DAMASK_ROOT = $(shell python3 -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser('$(pwd)'))))")
.PHONY: all .PHONY: all
all: grid mesh processing all: grid mesh processing
.PHONY: grid .PHONY: grid
grid: build/grid grid: build/grid
@(cd build/grid;make -j${DAMASK_NUM_THREADS} all install;) @(cd build/grid;make -j${DAMASK_NUM_THREADS} all install;)
@rm -f ${DAMASK_ROOT}/bin/DAMASK_spectral > /dev/null || true
@ln -s ${DAMASK_ROOT}/bin/DAMASK_grid ${DAMASK_ROOT}/bin/DAMASK_spectral || true
.PHONY: spectral .PHONY: spectral
spectral: grid spectral: grid
.PHONY: mesh .PHONY: mesh
mesh: build/mesh mesh: build/mesh
@(cd build/mesh; make -j${DAMASK_NUM_THREADS} all install;) @(cd build/mesh; make -j${DAMASK_NUM_THREADS} all install;)
@rm -f ${DAMASK_ROOT}/bin/DAMASK_FEM > /dev/null || true
@ln -s ${DAMASK_ROOT}/bin/DAMASK_mesh ${DAMASK_ROOT}/bin/DAMASK_FEM || true
.PHONY: FEM .PHONY: FEM
FEM: mesh FEM: mesh

2
PRIVATE

@ -1 +1 @@
Subproject commit c595994cd8880acadf50b5dedb79156d04d35b91 Subproject commit 038af521a1ef70ed77b132c426bc1a4880db01ef

3
cmake/Compiler-GNU.cmake
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@ -25,6 +25,9 @@ set (LINKER_FLAGS "${LINKER_FLAGS},-undefined,dynamic_lookup" )
set (COMPILE_FLAGS "${COMPILE_FLAGS} -xf95-cpp-input") set (COMPILE_FLAGS "${COMPILE_FLAGS} -xf95-cpp-input")
# preprocessor # preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIC -fPIE")
# position independent code
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132") set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
# restrict line length to the standard 132 characters (lattice.f90 require more characters) # restrict line length to the standard 132 characters (lattice.f90 require more characters)

2
env/DAMASK.csh vendored
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@ -3,7 +3,7 @@
set CALLED=($_) set CALLED=($_)
set ENV_ROOT=`dirname $CALLED[2]` set ENV_ROOT=`dirname $CALLED[2]`
set DAMASK_ROOT=`python -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" $ENV_ROOT"/../"` set DAMASK_ROOT=`python3 -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" $ENV_ROOT"/../"`
source $ENV_ROOT/CONFIG source $ENV_ROOT/CONFIG

2
env/DAMASK.sh vendored
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@ -2,7 +2,7 @@
# usage: source DAMASK.sh # usage: source DAMASK.sh
function canonicalPath { function canonicalPath {
python -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser(sys.argv[1]))))" $1 python3 -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser(sys.argv[1]))))" $1
} }
function blink { function blink {

2
env/DAMASK.zsh vendored
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@ -2,7 +2,7 @@
# usage: source DAMASK.zsh # usage: source DAMASK.zsh
function canonicalPath { function canonicalPath {
python -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser(sys.argv[1]))))" $1 python3 -c "import os,sys; print(os.path.normpath(os.path.realpath(os.path.expanduser(sys.argv[1]))))" $1
} }
function blink { function blink {

3
examples/ConfigFiles/Homogenization_HydrogenFlux_CahnHilliard.config
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@ -1,3 +0,0 @@
hydrogenflux cahnhilliard
initialHydrogenConc 0.0
(output) hydrogenconc

104
python/damask/_result.py
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@ -2,6 +2,8 @@ import multiprocessing
import re import re
import glob import glob
import os import os
import xml.etree.ElementTree as ET
import xml.dom.minidom
from functools import partial from functools import partial
import h5py import h5py
@ -65,6 +67,10 @@ class Result:
self.materialpoints = [m.decode() for m in np.unique(f['mapping/cellResults/materialpoint']['Name'])] self.materialpoints = [m.decode() for m in np.unique(f['mapping/cellResults/materialpoint']['Name'])]
self.constituents = [c.decode() for c in np.unique(f['mapping/cellResults/constituent'] ['Name'])] self.constituents = [c.decode() for c in np.unique(f['mapping/cellResults/constituent'] ['Name'])]
# faster, but does not work with (deprecated) DADF5_postResults
#self.materialpoints = [m for m in f['inc0/materialpoint']]
#self.constituents = [c for c in f['inc0/constituent']]
self.con_physics = [] self.con_physics = []
for c in self.constituents: for c in self.constituents:
self.con_physics += f['/'.join([self.increments[0],'constituent',c])].keys() self.con_physics += f['/'.join([self.increments[0],'constituent',c])].keys()
@ -80,7 +86,7 @@ class Result:
'con_physics': self.con_physics, 'mat_physics': self.mat_physics 'con_physics': self.con_physics, 'mat_physics': self.mat_physics
} }
self.fname = fname self.fname = os.path.abspath(fname)
def __repr__(self): def __repr__(self):
@ -1035,6 +1041,102 @@ class Result:
pool.join() pool.join()
def write_XMDF(self):
"""
Write XDMF file to directly visualize data in DADF5 file.
This works only for scalar, 3-vector and 3x3-tensor data.
Selection is not taken into account.
"""
if len(self.constituents) != 1 or not self.structured:
raise NotImplementedError
xdmf=ET.Element('Xdmf')
xdmf.attrib={'Version': '2.0',
'xmlns:xi': 'http://www.w3.org/2001/XInclude'}
domain=ET.SubElement(xdmf, 'Domain')
collection = ET.SubElement(domain, 'Grid')
collection.attrib={'GridType': 'Collection',
'CollectionType': 'Temporal'}
time = ET.SubElement(collection, 'Time')
time.attrib={'TimeType': 'List'}
time_data = ET.SubElement(time, 'DataItem')
time_data.attrib={'Format': 'XML',
'NumberType': 'Float',
'Dimensions': '{}'.format(len(self.times))}
time_data.text = ' '.join(map(str,self.times))
attributes = []
data_items = []
for inc in self.increments:
grid=ET.SubElement(collection,'Grid')
grid.attrib = {'GridType': 'Uniform',
'Name': inc}
topology=ET.SubElement(grid, 'Topology')
topology.attrib={'TopologyType': '3DCoRectMesh',
'Dimensions': '{} {} {}'.format(*self.grid+1)}
geometry=ET.SubElement(grid, 'Geometry')
geometry.attrib={'GeometryType':'Origin_DxDyDz'}
origin=ET.SubElement(geometry, 'DataItem')
origin.attrib={'Format': 'XML',
'NumberType': 'Float',
'Dimensions': '3'}
origin.text="{} {} {}".format(*self.origin)
delta=ET.SubElement(geometry, 'DataItem')
delta.attrib={'Format': 'XML',
'NumberType': 'Float',
'Dimensions': '3'}
delta.text="{} {} {}".format(*(self.size/self.grid))
with h5py.File(self.fname,'r') as f:
attributes.append(ET.SubElement(grid, 'Attribute'))
attributes[-1].attrib={'Name': 'u',
'Center': 'Node',
'AttributeType': 'Vector'}
data_items.append(ET.SubElement(attributes[-1], 'DataItem'))
data_items[-1].attrib={'Format': 'HDF',
'Precision': '8',
'Dimensions': '{} {} {} 3'.format(*(self.grid+1))}
data_items[-1].text='{}:/{}/geometry/u_n'.format(os.path.split(self.fname)[1],inc)
for o,p in zip(['constituents','materialpoints'],['con_physics','mat_physics']):
for oo in getattr(self,o):
for pp in getattr(self,p):
g = '/'.join([inc,o[:-1],oo,pp])
for l in f[g]:
name = '/'.join([g,l])
shape = f[name].shape[1:]
dtype = f[name].dtype
prec = f[name].dtype.itemsize
if (shape not in [(1,), (3,), (3,3)]) or dtype != np.float64: continue
attributes.append(ET.SubElement(grid, 'Attribute'))
attributes[-1].attrib={'Name': '{}'.format(name.split('/',2)[2]),
'Center': 'Cell',
'AttributeType': 'Tensor'}
data_items.append(ET.SubElement(attributes[-1], 'DataItem'))
data_items[-1].attrib={'Format': 'HDF',
'NumberType': 'Float',
'Precision': '{}'.format(prec),
'Dimensions': '{} {} {} {}'.format(*self.grid,np.prod(shape))}
data_items[-1].text='{}:{}'.format(os.path.split(self.fname)[1],name)
with open(os.path.splitext(self.fname)[0]+'.xdmf','w') as f:
f.write(xml.dom.minidom.parseString(ET.tostring(xdmf).decode()).toprettyxml())
def to_vtk(self,labels=[],mode='cell'): def to_vtk(self,labels=[],mode='cell'):
""" """
Export to vtk cell/point data. Export to vtk cell/point data.

18
python/damask/grid_filters.py
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@ -238,12 +238,13 @@ def cell_coord0_gridSizeOrigin(coord0,ordered=True):
start = origin + delta*.5 start = origin + delta*.5
end = origin - delta*.5 + size end = origin - delta*.5 + size
if not (_np.allclose(coords[0],_np.linspace(start[0],end[0],grid[0])) and \ atol = _np.max(size)*5e-2
_np.allclose(coords[1],_np.linspace(start[1],end[1],grid[1])) and \ if not (_np.allclose(coords[0],_np.linspace(start[0],end[0],grid[0]),atol=atol) and \
_np.allclose(coords[2],_np.linspace(start[2],end[2],grid[2]))): _np.allclose(coords[1],_np.linspace(start[1],end[1],grid[1]),atol=atol) and \
_np.allclose(coords[2],_np.linspace(start[2],end[2],grid[2]),atol=atol)):
raise ValueError('Regular grid spacing violated.') raise ValueError('Regular grid spacing violated.')
if ordered and not _np.allclose(coord0.reshape(tuple(grid)+(3,),order='F'),cell_coord0(grid,size,origin)): if ordered and not _np.allclose(coord0.reshape(tuple(grid)+(3,),order='F'),cell_coord0(grid,size,origin),atol=atol):
raise ValueError('Input data is not ordered (x fast, z slow).') raise ValueError('Input data is not ordered (x fast, z slow).')
return (grid,size,origin) return (grid,size,origin)
@ -385,12 +386,13 @@ def node_coord0_gridSizeOrigin(coord0,ordered=True):
if (grid+1).prod() != len(coord0): if (grid+1).prod() != len(coord0):
raise ValueError('Data count {} does not match grid {}.'.format(len(coord0),grid)) raise ValueError('Data count {} does not match grid {}.'.format(len(coord0),grid))
if not (_np.allclose(coords[0],_np.linspace(mincorner[0],maxcorner[0],grid[0]+1)) and \ atol = _np.max(size)*5e-2
_np.allclose(coords[1],_np.linspace(mincorner[1],maxcorner[1],grid[1]+1)) and \ if not (_np.allclose(coords[0],_np.linspace(mincorner[0],maxcorner[0],grid[0]+1),atol=atol) and \
_np.allclose(coords[2],_np.linspace(mincorner[2],maxcorner[2],grid[2]+1))): _np.allclose(coords[1],_np.linspace(mincorner[1],maxcorner[1],grid[1]+1),atol=atol) and \
_np.allclose(coords[2],_np.linspace(mincorner[2],maxcorner[2],grid[2]+1),atol=atol)):
raise ValueError('Regular grid spacing violated.') raise ValueError('Regular grid spacing violated.')
if ordered and not _np.allclose(coord0.reshape(tuple(grid+1)+(3,),order='F'),node_coord0(grid,size,origin)): if ordered and not _np.allclose(coord0.reshape(tuple(grid+1)+(3,),order='F'),node_coord0(grid,size,origin),atol=atol):
raise ValueError('Input data is not ordered (x fast, z slow).') raise ValueError('Input data is not ordered (x fast, z slow).')
return (grid,size,origin) return (grid,size,origin)

4
python/damask/util.py
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@ -112,8 +112,8 @@ def execute(cmd,
""" """
initialPath = os.getcwd() initialPath = os.getcwd()
os.chdir(wd)
myEnv = os.environ if env is None else env myEnv = os.environ if env is None else env
os.chdir(wd)
process = subprocess.Popen(shlex.split(cmd), process = subprocess.Popen(shlex.split(cmd),
stdout = subprocess.PIPE, stdout = subprocess.PIPE,
stderr = subprocess.PIPE, stderr = subprocess.PIPE,
@ -121,9 +121,9 @@ def execute(cmd,
env = myEnv) env = myEnv)
out,error = [i for i in (process.communicate() if streamIn is None out,error = [i for i in (process.communicate() if streamIn is None
else process.communicate(streamIn.read().encode('utf-8')))] else process.communicate(streamIn.read().encode('utf-8')))]
os.chdir(initialPath)
out = out.decode('utf-8').replace('\x08','') out = out.decode('utf-8').replace('\x08','')
error = error.decode('utf-8').replace('\x08','') error = error.decode('utf-8').replace('\x08','')
os.chdir(initialPath)
if process.returncode != 0: if process.returncode != 0:
raise RuntimeError('{} failed with returncode {}'.format(cmd,process.returncode)) raise RuntimeError('{} failed with returncode {}'.format(cmd,process.returncode))
return out,error return out,error

10
src/CMakeLists.txt
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@ -17,10 +17,10 @@ if (PROJECT_NAME STREQUAL "damask-grid")
file(GLOB grid-sources grid/*.f90) file(GLOB grid-sources grid/*.f90)
if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY") if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
add_executable(DAMASK_spectral ${damask-sources} ${grid-sources}) add_executable(DAMASK_grid ${damask-sources} ${grid-sources})
install (TARGETS DAMASK_spectral RUNTIME DESTINATION bin) install (TARGETS DAMASK_grid RUNTIME DESTINATION bin)
else() else()
add_library(DAMASK_spectral OBJECT ${damask-sources} ${grid-sources}) add_library(DAMASK_grid OBJECT ${damask-sources} ${grid-sources})
exec_program (mktemp OUTPUT_VARIABLE nothing) exec_program (mktemp OUTPUT_VARIABLE nothing)
exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole) exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole)
install (PROGRAMS ${nothing} DESTINATION ${black_hole}) install (PROGRAMS ${nothing} DESTINATION ${black_hole})
@ -30,7 +30,7 @@ elseif (PROJECT_NAME STREQUAL "damask-mesh")
file(GLOB mesh-sources mesh/*.f90) file(GLOB mesh-sources mesh/*.f90)
add_executable(DAMASK_FEM ${damask-sources} ${mesh-sources}) add_executable(DAMASK_mesh ${damask-sources} ${mesh-sources})
install (TARGETS DAMASK_FEM RUNTIME DESTINATION bin) install (TARGETS DAMASK_mesh RUNTIME DESTINATION bin)
endif() endif()

4
src/CPFEM.f90
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@ -85,10 +85,10 @@ subroutine CPFEM_initAll(el,ip)
call rotations_init call rotations_init
call YAML_types_init call YAML_types_init
call HDF5_utilities_init call HDF5_utilities_init
call results_init call results_init(.false.)
call discretization_marc_init(ip, el) call discretization_marc_init(ip, el)
call lattice_init call lattice_init
call material_init call material_init(.false.)
call constitutive_init call constitutive_init
call crystallite_init call crystallite_init
call homogenization_init call homogenization_init

14
src/CPFEM2.f90
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@ -22,7 +22,7 @@ module CPFEM2
use homogenization use homogenization
use constitutive use constitutive
use crystallite use crystallite
#if defined(FEM) #if defined(Mesh)
use FEM_quadrature use FEM_quadrature
use discretization_mesh use discretization_mesh
#elif defined(Grid) #elif defined(Grid)
@ -43,7 +43,7 @@ subroutine CPFEM_initAll
call DAMASK_interface_init ! Spectral and FEM interface to commandline call DAMASK_interface_init ! Spectral and FEM interface to commandline
call prec_init call prec_init
call IO_init call IO_init
#ifdef FEM #ifdef Mesh
call FEM_quadrature_init call FEM_quadrature_init
#endif #endif
call numerics_init call numerics_init
@ -54,13 +54,13 @@ subroutine CPFEM_initAll
call YAML_types_init call YAML_types_init
call lattice_init call lattice_init
call HDF5_utilities_init call HDF5_utilities_init
call results_init call results_init(restart=interface_restartInc>0)
#if defined(FEM) #if defined(Mesh)
call discretization_mesh_init call discretization_mesh_init(restart=interface_restartInc>0)
#elif defined(Grid) #elif defined(Grid)
call discretization_grid_init call discretization_grid_init(restart=interface_restartInc>0)
#endif #endif
call material_init call material_init(restart=interface_restartInc>0)
call constitutive_init call constitutive_init
call crystallite_init call crystallite_init
call homogenization_init call homogenization_init

14
src/DAMASK_interface.f90
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@ -206,7 +206,7 @@ subroutine DAMASK_interface_init
write(6,'(a,/)')' Valid command line switches:' write(6,'(a,/)')' Valid command line switches:'
write(6,'(a)') ' --geom (-g, --geometry)' write(6,'(a)') ' --geom (-g, --geometry)'
write(6,'(a)') ' --load (-l, --loadcase)' write(6,'(a)') ' --load (-l, --loadcase)'
write(6,'(a)') ' --workingdir (-w, --wd, --workingdirectory, -d, --directory)' write(6,'(a)') ' --workingdir (-w, --wd, --workingdirectory)'
write(6,'(a)') ' --restart (-r, --rs)' write(6,'(a)') ' --restart (-r, --rs)'
write(6,'(a)') ' --help (-h)' write(6,'(a)') ' --help (-h)'
write(6,'(/,a)')' -----------------------------------------------------------------------' write(6,'(/,a)')' -----------------------------------------------------------------------'
@ -223,12 +223,12 @@ subroutine DAMASK_interface_init
write(6,'(a)') ' directory.' write(6,'(a)') ' directory.'
write(6,'(a)') ' For further configuration place "numerics.config"' write(6,'(a)') ' For further configuration place "numerics.config"'
write(6,'(a)')' and "debug.config" in that directory.' write(6,'(a)')' and "debug.config" in that directory.'
write(6,'(/,a)')' --restart XX' write(6,'(/,a)')' --restart N'
write(6,'(a)') ' Reads in increment XX and continues with calculating' write(6,'(a)') ' Reads in increment N and continues with calculating'
write(6,'(a)') ' increment XX+1 based on this.' write(6,'(a)') ' increment N+1 based on this.'
write(6,'(a)') ' Appends to existing results file' write(6,'(a)') ' Appends to existing results file'
write(6,'(a)') ' "NameOfGeom_NameOfLoadFile".' write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.hdf5".'
write(6,'(a)') ' Works only if the restart information for increment XX' write(6,'(a)') ' Works only if the restart information for increment N'
write(6,'(a)') ' is available in the working directory.' write(6,'(a)') ' is available in the working directory.'
write(6,'(/,a)')' -----------------------------------------------------------------------' write(6,'(/,a)')' -----------------------------------------------------------------------'
write(6,'(a)') ' Help:' write(6,'(a)') ' Help:'
@ -239,7 +239,7 @@ subroutine DAMASK_interface_init
call get_command_argument(i+1,loadCaseArg) call get_command_argument(i+1,loadCaseArg)
case ('-g', '--geom', '--geometry') case ('-g', '--geom', '--geometry')
call get_command_argument(i+1,geometryArg) call get_command_argument(i+1,geometryArg)
case ('-w', '-d', '--wd', '--directory', '--workingdir', '--workingdirectory') case ('-w', '--wd', '--workingdir', '--workingdirectory')
call get_command_argument(i+1,workingDirArg) call get_command_argument(i+1,workingDirArg)
case ('-r', '--rs', '--restart') case ('-r', '--rs', '--restart')
call get_command_argument(i+1,arg) call get_command_argument(i+1,arg)

2
src/HDF5_utilities.f90
View File

@ -81,7 +81,7 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief open libary and do sanity checks !> @brief initialize HDF5 libary and do sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine HDF5_utilities_init subroutine HDF5_utilities_init

2
src/constitutive_plastic_phenopowerlaw.f90
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@ -160,7 +160,7 @@ module subroutine plastic_phenopowerlaw_init
config%getFloats('interaction_twintwin'), & config%getFloats('interaction_twintwin'), &
config%getString('lattice_structure')) config%getString('lattice_structure'))
prm%gamma_twin_char = lattice_characteristicShear_twin(N_tw,config%getString('lattice_structure'),& prm%gamma_twin_char = lattice_characteristicShear_twin(N_tw,config%getString('lattice_structure'),&
config%getFloat('c/a')) config%getFloat('c/a',defaultVal=0.0_pReal))
xi_twin_0 = config%getFloats('tau0_twin',requiredSize=size(N_tw)) xi_twin_0 = config%getFloats('tau0_twin',requiredSize=size(N_tw))

4
src/grid/DAMASK_grid.f90
View File

@ -6,7 +6,7 @@
!> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing !> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing
!> results !> results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
program DAMASK_spectral program DAMASK_grid
#include <petsc/finclude/petscsys.h> #include <petsc/finclude/petscsys.h>
use PETScsys use PETScsys
use prec use prec
@ -495,4 +495,4 @@ program DAMASK_spectral
call quit(0) ! no complains ;) call quit(0) ! no complains ;)
end program DAMASK_spectral end program DAMASK_grid

19
src/grid/discretization_grid.f90
View File

@ -42,7 +42,9 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief reads the geometry file to obtain information on discretization !> @brief reads the geometry file to obtain information on discretization
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine discretization_grid_init subroutine discretization_grid_init(restart)
logical, intent(in) :: restart
include 'fftw3-mpi.f03' include 'fftw3-mpi.f03'
real(pReal), dimension(3) :: & real(pReal), dimension(3) :: &
@ -100,13 +102,14 @@ subroutine discretization_grid_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! store geometry information for post processing ! store geometry information for post processing
call results_openJobFile if(.not. restart) then
call results_closeGroup(results_addGroup('geometry')) call results_openJobFile
call results_addAttribute('grid', grid, 'geometry') call results_closeGroup(results_addGroup('geometry'))
call results_addAttribute('size', geomSize,'geometry') call results_addAttribute('grid', grid, 'geometry')
call results_addAttribute('origin',origin, 'geometry') call results_addAttribute('size', geomSize,'geometry')
call results_closeJobFile call results_addAttribute('origin',origin, 'geometry')
call results_closeJobFile
endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! geometry information required by the nonlocal CP model ! geometry information required by the nonlocal CP model
call geometry_plastic_nonlocal_setIPvolume(reshape([(product(mySize/real(myGrid,pReal)),j=1,product(myGrid))], & call geometry_plastic_nonlocal_setIPvolume(reshape([(product(mySize/real(myGrid,pReal)),j=1,product(myGrid))], &

1
src/lattice.f90
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@ -2304,7 +2304,6 @@ subroutine unitTest
system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1]) system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
CoSy = buildCoordinateSystem([1],[1],system,'fcc',0.0_pReal) CoSy = buildCoordinateSystem([1],[1],system,'fcc',0.0_pReal)
if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) & if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) &
call IO_error(0) call IO_error(0)

15
src/material.f90
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@ -207,7 +207,9 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief parses material configuration file !> @brief parses material configuration file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine material_init subroutine material_init(restart)
logical, intent(in) :: restart
integer :: i,e,m,c,h, myDebug, myPhase, myHomog, myMicro integer :: i,e,m,c,h, myDebug, myPhase, myHomog, myMicro
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
@ -339,11 +341,12 @@ subroutine material_init
call config_deallocate('material.config/microstructure') call config_deallocate('material.config/microstructure')
call config_deallocate('material.config/texture') call config_deallocate('material.config/texture')
call results_openJobFile if (.not. restart) then
call results_mapping_constituent(material_phaseAt,material_phaseMemberAt,config_name_phase) call results_openJobFile
call results_mapping_materialpoint(material_homogenizationAt,material_homogenizationMemberAt,config_name_homogenization) call results_mapping_constituent(material_phaseAt,material_phaseMemberAt,config_name_phase)
call results_closeJobFile call results_mapping_materialpoint(material_homogenizationAt,material_homogenizationMemberAt,config_name_homogenization)
call results_closeJobFile
endif
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BEGIN DEPRECATED ! BEGIN DEPRECATED

4
src/mesh/DAMASK_mesh.f90
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@ -6,7 +6,7 @@
!> @details doing cutbacking, reporting statistics, writing !> @details doing cutbacking, reporting statistics, writing
!> results !> results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
program DAMASK_FEM program DAMASK_mesh
#include <petsc/finclude/petscsys.h> #include <petsc/finclude/petscsys.h>
use PetscDM use PetscDM
use prec use prec
@ -367,4 +367,4 @@ program DAMASK_FEM
call quit(0) ! no complains ;) call quit(0) ! no complains ;)
end program DAMASK_FEM end program DAMASK_mesh

4
src/mesh/discretization_mesh.f90
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@ -63,7 +63,9 @@ contains
!> @brief initializes the mesh by calling all necessary private routines the mesh module !> @brief initializes the mesh by calling all necessary private routines the mesh module
!! Order and routines strongly depend on type of solver !! Order and routines strongly depend on type of solver
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine discretization_mesh_init subroutine discretization_mesh_init(restart)
logical, intent(in) :: restart
integer, dimension(1), parameter:: FE_geomtype = [1] !< geometry type of particular element type integer, dimension(1), parameter:: FE_geomtype = [1] !< geometry type of particular element type
integer, dimension(1) :: FE_Nips !< number of IPs in a specific type of element integer, dimension(1) :: FE_Nips !< number of IPs in a specific type of element

10
src/numerics.f90
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@ -63,8 +63,8 @@ module numerics
#endif #endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! FEM parameters: ! Mesh parameters:
#ifdef FEM #ifdef Mesh
integer, protected, public :: & integer, protected, public :: &
integrationOrder = 2, & !< order of quadrature rule required integrationOrder = 2, & !< order of quadrature rule required
structOrder = 2 !< order of displacement shape functions structOrder = 2 !< order of displacement shape functions
@ -200,8 +200,8 @@ subroutine numerics_init
#endif #endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! FEM parameters ! Mesh parameters
#ifdef FEM #ifdef Mesh
case ('integrationorder') case ('integrationorder')
integrationorder = IO_intValue(line,chunkPos,2) integrationorder = IO_intValue(line,chunkPos,2)
case ('structorder') case ('structorder')
@ -267,7 +267,7 @@ subroutine numerics_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! spectral parameters ! spectral parameters
#ifdef FEM #ifdef Mesh
write(6,'(a24,1x,i8)') ' integrationOrder: ',integrationOrder write(6,'(a24,1x,i8)') ' integrationOrder: ',integrationOrder
write(6,'(a24,1x,i8)') ' structOrder: ',structOrder write(6,'(a24,1x,i8)') ' structOrder: ',structOrder
write(6,'(a24,1x,L8)') ' B-Bar stabilisation: ',BBarStabilisation write(6,'(a24,1x,L8)') ' B-Bar stabilisation: ',BBarStabilisation

24
src/results.f90
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@ -59,7 +59,9 @@ module results
results_mapping_materialpoint results_mapping_materialpoint
contains contains
subroutine results_init subroutine results_init(restart)
logical, intent(in) :: restart
character(len=pStringLen) :: commandLine character(len=pStringLen) :: commandLine
@ -68,15 +70,17 @@ subroutine results_init
write(6,'(/,a)') ' Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017' write(6,'(/,a)') ' Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017'
write(6,'(a)') ' https://doi.org/10.1007/s40192-017-0084-5' write(6,'(a)') ' https://doi.org/10.1007/s40192-017-0084-5'
resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','w',.true.) if(.not. restart) then
call results_addAttribute('DADF5_version_major',0) resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','w',.true.)
call results_addAttribute('DADF5_version_minor',6) call results_addAttribute('DADF5_version_major',0)
call results_addAttribute('DAMASK_version',DAMASKVERSION) call results_addAttribute('DADF5_version_minor',6)
call get_command(commandLine) call results_addAttribute('DAMASK_version',DAMASKVERSION)
call results_addAttribute('call',trim(commandLine)) call get_command(commandLine)
call results_closeGroup(results_addGroup('mapping')) call results_addAttribute('call',trim(commandLine))
call results_closeGroup(results_addGroup('mapping/cellResults')) call results_closeGroup(results_addGroup('mapping'))
call results_closeJobFile call results_closeGroup(results_addGroup('mapping/cellResults'))
call results_closeJobFile
endif
end subroutine results_init end subroutine results_init