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Merge remote-tracking branch 'origin/development' into physics-based-hex-interactions

This commit is contained in:
Martin Diehl 2022-01-08 20:45:46 +01:00
parent a23a714bd0 dd6e9a016e
commit a884b99aa9
48 changed files with 1002 additions and 604 deletions
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43
.github/workflows/Fortran.yml vendored
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@ -2,11 +2,12 @@ name: Grid and Mesh Solver
on: [push] on: [push]
env: env:
HOMEBREW_NO_ANALYTICS: "ON" # Make Homebrew installation a little quicker PETSC_VERSION: '3.16.2'
HOMEBREW_NO_AUTO_UPDATE: "ON" HOMEBREW_NO_ANALYTICS: 'ON' # Make Homebrew installation a little quicker
HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: "ON" HOMEBREW_NO_AUTO_UPDATE: 'ON'
HOMEBREW_NO_GITHUB_API: "ON" HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
HOMEBREW_NO_INSTALL_CLEANUP: "ON" HOMEBREW_NO_GITHUB_API: 'ON'
HOMEBREW_NO_INSTALL_CLEANUP: 'ON'
jobs: jobs:
@ -48,17 +49,17 @@ jobs:
uses: actions/cache@v2 uses: actions/cache@v2
with: with:
path: download path: download
key: petsc-3.16.0.tar.gz key: petsc-${{ env.PETSC_VERSION }}.tar.gz
- name: PETSc - Download - name: PETSc - Download
if: steps.petsc-download.outputs.cache-hit != 'true' if: steps.petsc-download.outputs.cache-hit != 'true'
run: | run: |
wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-3.16.0.tar.gz -P download wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
- name: PETSc - Prepare - name: PETSc - Prepare
run: | run: |
tar -xf download/petsc-3.16.0.tar.gz -C . tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
export PETSC_DIR=${PWD}/petsc-3.16.0 export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
export PETSC_ARCH=gcc${GCC_V} export PETSC_ARCH=gcc${GCC_V}
printenv >> $GITHUB_ENV printenv >> $GITHUB_ENV
@ -66,13 +67,13 @@ jobs:
id: petsc-install id: petsc-install
uses: actions/cache@v2 uses: actions/cache@v2
with: with:
path: petsc-3.16.0 path: petsc-${{ env.PETSC_VERSION }}
key: petsc-3.16.0-${{ matrix.os }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }} key: petsc-${{ env.PETSC_VERSION }}-${{ matrix.os }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
- name: PETSc - Install (Linux) - name: PETSc - Install (Linux)
if: contains( matrix.os, 'ubuntu') if: contains( matrix.os, 'ubuntu')
run: | run: |
cd petsc-3.16.0 cd petsc-${PETSC_VERSION}
./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \ ./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \
--download-mpich --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \ --download-mpich --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
--with-mpi-f90module-visibility=0 --with-mpi-f90module-visibility=0
@ -81,7 +82,7 @@ jobs:
- name: PETSc - Install (macOS) - name: PETSc - Install (macOS)
if: contains( matrix.os, 'macos') if: contains( matrix.os, 'macos')
run: | run: |
cd petsc-3.16.0 cd petsc-${PETSC_VERSION}
./configure --with-fc=gfortran-${GCC_V} --with-cc=gcc-${GCC_V} --with-cxx=g++-${GCC_V} \ ./configure --with-fc=gfortran-${GCC_V} --with-cc=gcc-${GCC_V} --with-cxx=g++-${GCC_V} \
--download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
make all make all
@ -132,17 +133,17 @@ jobs:
uses: actions/cache@v2 uses: actions/cache@v2
with: with:
path: download path: download
key: petsc-3.16.0.tar.gz key: petsc-${{ env.PETSC_VERSION }}.tar.gz
- name: PETSc - Download - name: PETSc - Download
if: steps.petsc-download.outputs.cache-hit != 'true' if: steps.petsc-download.outputs.cache-hit != 'true'
run: | run: |
wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-3.16.0.tar.gz -P download wget -q https://ftp.mcs.anl.gov/pub/petsc/release-snapshots/petsc-${PETSC_VERSION}.tar.gz -P download
- name: PETSc - Prepare - name: PETSc - Prepare
run: | run: |
tar -xf download/petsc-3.16.0.tar.gz -C . tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
export PETSC_DIR=${PWD}/petsc-3.16.0 export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
export PETSC_ARCH=intel-${INTEL_V} export PETSC_ARCH=intel-${INTEL_V}
printenv >> $GITHUB_ENV printenv >> $GITHUB_ENV
@ -150,13 +151,13 @@ jobs:
id: petsc-install id: petsc-install
uses: actions/cache@v2 uses: actions/cache@v2
with: with:
path: petsc-3.16.0 path: petsc-${{ env.PETSC_VERSION }}
key: petsc-3.16.0-intel-${{ matrix.intel_v }}-${{ hashFiles('**/petscversion.h') }} key: petsc-${{ env.PETSC_VERSION }}-intel-${{ matrix.intel_v }}-${{ hashFiles('**/petscversion.h') }}
- name: PETSc - Install (classic) - name: PETSc - Install (classic)
if: contains( matrix.intel_v, 'classic') if: contains( matrix.intel_v, 'classic')
run: | run: |
cd petsc-3.16.0 cd petsc-${PETSC_VERSION}
./configure --with-fc=mpiifort --with-cc=mpiicc --with-cxx=mpiicpc \ ./configure --with-fc=mpiifort --with-cc=mpiicc --with-cxx=mpiicpc \
--download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
make all make all
@ -164,7 +165,7 @@ jobs:
- name: PETSc - Install (LLVM) - name: PETSc - Install (LLVM)
if: contains( matrix.intel_v, 'llvm') if: contains( matrix.intel_v, 'llvm')
run: | run: |
cd petsc-3.16.0 cd petsc-${PETSC_VERSION}
./configure --with-fc=mpiifort --with-cc="mpiicc -cc=icx" --with-cxx="mpiicpc -cxx=icpx" \ ./configure --with-fc=mpiifort --with-cc="mpiicc -cc=icx" --with-cxx="mpiicpc -cxx=icpx" \
--download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
make all make all

7
.github/workflows/Python.yml vendored
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@ -43,12 +43,13 @@ jobs:
pip install pytest pip install pytest
- name: Install dependencies - name: Install dependencies
# https://github.com/actions/virtual-environments/issues/4790
run: > run: >
sudo apt-get update && sudo apt-get update &&
sudo apt-get install python3-pip python3-pytest python3-pandas python3-scipy sudo apt-get remove mysql* &&
python3-h5py python3-vtk7 python3-matplotlib python3-yaml -y sudo apt-get install python3-pandas python3-scipy python3-h5py python3-vtk7 python3-matplotlib python3-yaml -y
- name: Run unit tests - name: Run unit tests
run: | run: |
export PYTHONPATH=${PWD}/python export PYTHONPATH=${PWD}/python
COLUMNS=256 python -m pytest python COLUMNS=256 pytest python

46
.gitlab-ci.yml
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@ -36,14 +36,17 @@ variables:
# Names of module files to load # Names of module files to load
# =============================================================================================== # ===============================================================================================
# ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
COMPILER_INTEL: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
COMPILER_GNU: "Compiler/GNU/10" COMPILER_GNU: "Compiler/GNU/10"
COMPILER_INTELLLVM: "Compiler/oneAPI/2022.0.1 Libraries/IMKL/2022.0.1"
COMPILER_INTEL: "Compiler/Intel/2022.0.1 Libraries/IMKL/2022.0.1"
# ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MPI_INTEL: "MPI/Intel/19.1.2/IntelMPI/2019"
MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.1" MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.1"
MPI_INTELLLVM: "MPI/oneAPI/2022.0.1/IntelMPI/2021.5.0"
MPI_INTEL: "MPI/Intel/2022.0.1/IntelMPI/2021.5.0"
# ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PETSC_INTEL: "Libraries/PETSc/3.16.1/Intel-19.1.2-IntelMPI-2019"
PETSC_GNU: "Libraries/PETSc/3.16.1/GNU-10-OpenMPI-4.1.1" PETSC_GNU: "Libraries/PETSc/3.16.1/GNU-10-OpenMPI-4.1.1"
PETSC_INTELLLVM: "Libraries/PETSc/3.16.2/oneAPI-2022.0.1-IntelMPI-2021.5.0"
PETSC_INTEL: "Libraries/PETSc/3.16.2/Intel-2022.0.1-IntelMPI-2021.5.0"
# ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MSC: "FEM/MSC/2021.3.1" MSC: "FEM/MSC/2021.3.1"
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020" IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
@ -76,20 +79,6 @@ mypy:
################################################################################################### ###################################################################################################
test_grid_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_Intel
test_mesh_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_Intel
test_grid_GNU: test_grid_GNU:
stage: compile stage: compile
script: script:
@ -104,6 +93,27 @@ test_mesh_GNU:
- cd PRIVATE/testing/pytest - cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU - pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU
test_mesh_IntelLLVM:
stage: compile
script:
- module load ${COMPILER_INTELLLVM} ${MPI_INTELLLVM} ${PETSC_INTELLLVM}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_IntelLLVM
test_grid_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_Intel
test_mesh_Intel:
stage: compile
script:
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_Intel
test_Marc: test_Marc:
stage: compile stage: compile
script: script:
@ -208,7 +218,7 @@ update_revision:
- git checkout master - git checkout master
- git pull - git pull
- git merge $UPDATEDREV -s recursive -X ours # conflicts occur only for inconsistent state - git merge $UPDATEDREV -s recursive -X ours # conflicts occur only for inconsistent state
- git push origin master # master is now tested version and has updated VERSION file - git push
- git checkout development - git checkout development
- git pull - git pull
- git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development" # only possible conflict is in VERSION file - git merge master -s recursive -X ours -m "[skip ci] Merge branch 'master' into development" # only possible conflict is in VERSION file

2
CMakeLists.txt
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@ -82,6 +82,8 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
include(Compiler-Intel) include(Compiler-Intel)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
include(Compiler-GNU) include(Compiler-GNU)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
include(Compiler-IntelLLVM)
else() else()
message(FATAL_ERROR "Compiler type(CMAKE_Fortran_COMPILER_ID) not recognized") message(FATAL_ERROR "Compiler type(CMAKE_Fortran_COMPILER_ID) not recognized")
endif() endif()

2
PRIVATE

@ -1 +1 @@
Subproject commit fb4dd2478c00eedf2b5e977b4c2c00dfab523632 Subproject commit e2cf0c5513b575f2775d2c1b9bfba8c22cd40715

3
cmake/Compiler-Intel.cmake
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@ -106,8 +106,9 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
#set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors") #set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
# ... warnings about Fortran standard violations are changed to errors # ... warnings about Fortran standard violations are changed to errors
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all") #set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
# generate debug information for parameters # generate debug information for parameters
# Disabled due to ICE when compiling phase_damage.f90 (not understandable, there is no parameter in there)
# Additional options # Additional options
# -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits # -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits

121
cmake/Compiler-IntelLLVM.cmake Normal file
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@ -0,0 +1,121 @@
###################################################################################################
# Intel Compiler
###################################################################################################
if (CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 18.0)
message (FATAL_ERROR "Intel Compiler version: ${CMAKE_Fortran_COMPILER_VERSION} not supported")
endif ()
if (OPENMP)
set (OPENMP_FLAGS "-qopenmp")
endif ()
if (OPTIMIZATION STREQUAL "OFF")
set (OPTIMIZATION_FLAGS "-O0")
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
set (OPTIMIZATION_FLAGS "-O2")
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-ipo -O3 -fp-model fast=2 -xHost")
# -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
endif ()
# -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
# (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
set (STANDARD_CHECK "-stand f18 -assume nostd_mod_proc_name")
set (LINKER_FLAGS "${LINKER_FLAGS} -shared-intel")
# Link against shared Intel libraries instead of static ones
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
# preprocessor
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
# flush underflow to zero, automatically set if -O[1,2,3]
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)
set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
# ... about deprecated forall (has nice syntax and most likely a performance advantage)
set (COMPILE_FLAGS "${COMPILE_FLAGS} -warn")
# enables warnings ...
set (COMPILE_FLAGS "${COMPILE_FLAGS} declarations")
# ... any undeclared names (alternative name: -implicitnone)
set (COMPILE_FLAGS "${COMPILE_FLAGS},general")
# ... warning messages and informational messages are issued by the compiler
set (COMPILE_FLAGS "${COMPILE_FLAGS},usage")
# ... questionable programming practices
set (COMPILE_FLAGS "${COMPILE_FLAGS},interfaces")
# ... checks the interfaces of all SUBROUTINEs called and FUNCTIONs invoked in your compilation against an external set of interface blocks
set (COMPILE_FLAGS "${COMPILE_FLAGS},ignore_loc")
# ... %LOC is stripped from an actual argument
set (COMPILE_FLAGS "${COMPILE_FLAGS},alignments")
# ... data that is not naturally aligned
set (COMPILE_FLAGS "${COMPILE_FLAGS},unused")
# ... declared variables that are never used
# Additional options
# -warn: enables warnings, where
# truncated_source: Determines whether warnings occur when source exceeds the maximum column width in fixed-format files.
# (too many warnings because we have comments beyond character 132)
# uncalled: Determines whether warnings occur when a statement function is never called
# all:
# -name as_is: case sensitive Fortran!
#------------------------------------------------------------------------------------------------
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Generate symbolic debugging information in the object file
set (DEBUG_FLAGS "${DEBUG_FLAGS} -traceback")
# Generate extra information in the object file to provide source file traceback information when a severe error occurs at run time
set (DEBUG_FLAGS "${DEBUG_FLAGS} -gen-interfaces")
# Generate an interface block for each routine. http://software.intel.com/en-us/blogs/2012/01/05/doctor-fortran-gets-explicit-again/
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fp-stack-check")
# Generate extra code after every function call to ensure that the floating-point (FP) stack is in the expected state
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fp-model strict")
# Trap uninitalized variables
set (DEBUG_FLAGS "${DEBUG_FLAGS} -check" )
# Checks at runtime ...
set (DEBUG_FLAGS "${DEBUG_FLAGS} bounds")
# ... if an array index is too small (<1) or too large!
set (DEBUG_FLAGS "${DEBUG_FLAGS},format")
# ... for the data type of an item being formatted for output.
set (DEBUG_FLAGS "${DEBUG_FLAGS},output_conversion")
# ... for the fit of data items within a designated format descriptor field.
set (DEBUG_FLAGS "${DEBUG_FLAGS},pointers")
# ... for certain disassociated or uninitialized pointers or unallocated allocatable objects.
set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
# ... for uninitialized variables.
set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
# ... initializes stack local variables to an unusual value to aid error detection
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
# ... capture all floating-point exceptions, sets -ftz automatically
# disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
#set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
# enables warnings ...
#set (DEBUG_FLAGS "${DEBUG_FLAGS} errors")
# ... warnings are changed to errors
#set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
# ... warnings about Fortran standard violations are changed to errors
set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")
# generate debug information for parameters
# Additional options
# -heap-arrays: Should not be done for OpenMP, but set "ulimit -s unlimited" on shell. Probably it helps also to unlimit other limits
# -check: Checks at runtime, where
# arg_temp_created: will cause a lot of warnings because we create a bunch of temporary arrays (performance?)
# stack:
#------------------------------------------------------------------------------------------------
# precision settings
set (PRECISION_FLAGS "${PRECISION_FLAGS} -real-size 64")
# set precision for standard real to 32 | 64 | 128 (= 4 | 8 | 16 bytes, type pReal is always 8 bytes)

23
examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml
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@ -1,17 +1,12 @@
# Tasan et.al. 2015 Acta Materalia # Tasan et.al. 2015 Acta Materalia
# Tasan et.al. 2015 International Journal of Plasticity # Tasan et.al. 2015 International Journal of Plasticity
# Diehl et.al. 2015 Meccanica # Diehl et.al. 2015 Meccanica
Martensite: N_sl: [12, 12]
lattice: cI a_sl: 2.0
mechanical: dot_gamma_0_sl: 0.001
elastic: {C_11: 417.4e+9, C_12: 242.4e+9, C_44: 211.1e+9, type: Hooke} h_0_sl-sl: 563.0e+9
plastic: 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: [12, 12] n_sl: 20
a_sl: 2.0 type: phenopowerlaw
dot_gamma_0_sl: 0.001 xi_0_sl: [405.8e+6, 456.7e+6]
h_0_sl-sl: 563.0e+9 xi_inf_sl: [872.9e+6, 971.2e+6]
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
xi_0_sl: [405.8e+6, 456.7e+6]
xi_inf_sl: [872.9e+6, 971.2e+6]

6
examples/config/phase/AISI304.yaml Normal file
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@ -0,0 +1,6 @@
references:
- H.M. Ledbetter
physica status solidi (a) 85(1):89-96, 1984
https://doi.org/10.1002/pssa.2210850111
lattice: cF
rho: 7937.0

4
examples/config/phase/Ag.yaml Normal file
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@ -0,0 +1,4 @@
references:
- https://en.wikipedia.org/wiki/Silver
lattice: cF
rho: 10490.0

7
examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml Normal file
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@ -0,0 +1,7 @@
type: thermalexpansion
references:
- R.H. Bogaard et al.
Thermochimica Acta 218:373-393, 1993
https://doi.org/10.1016/0040-6031(93)80437-F
A_11: 15.0e-6
T_ref: 300.0

8
examples/config/phase/mechanical/elastic/Hooke_AISI304.yaml Normal file
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@ -0,0 +1,8 @@
type: Hooke
references:
- H.M. Ledbetter
physica status solidi (a) 85(1):89-96, 1984
https://doi.org/10.1002/pssa.2210850111
C_11: 204.6e+9
C_12: 137.7e+9
C_44: 126.2e+9

22
examples/config/phase/mechanical/elastic/Hooke_Ag.yaml Normal file
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@ -0,0 +1,22 @@
type: Hooke
references:
- J.R. Neighbours and G.A. Alers,
Physical Review 111:707-712, 1958,
https://doi.org/10.1103/PhysRev.111.707
- Y.A. Chang and L. Himmel,
Journal of Applied Physics 37:3567-3572, 1966,
https://doi.org/10.1063/1.1708903
T_ref: 300
C_11: 122.9e+9
C_11,T: -313.5e+5
C_11,T^2: -107.3e+2
C_12: 91.55e+9
C_12,T: -164.1e+5
C_12,T^2: -681.6e+1
C_44: 42.63e+9
C_44,T: -180.5e+5
C_44,T^2: -353.8e+1

26
examples/config/phase/mechanical/elastic/Hooke_Al.yaml
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@ -1,8 +1,22 @@
type: Hooke type: Hooke
references: references:
- J. Vallin et al., - G.N. Kamm and G.A. Alers,
Journal of Applied Physics 35(6):1825-1826, 1964, Journal of Applied Physics 35:327-330, 1964,
https://doi.org/10.1063/1.1713749 https://doi.org/10.1063/1.1713309
C_11: 107.3e+9 - D. Gerlich and E.S. Fisher,
C_12: 60.8e+9 Journal of Physics and Chemistry of Solids 30:1197-1205, 1969
C_44: 28.3e+9 https://doi.org/10.1016/0022-3697(69)90377-1
T_ref: 300
C_11: 106.1e+9
C_11,T: -359.3e+5
C_11,T^2: -152.7e+2
C_12: 57.83e+9
C_12,T: -781.6e+4
C_12,T^2: -551.3e+1
C_44: 24.31e+9
C_44,T: -142.9e+5
C_44,T^2: -404.6e+1

24
examples/config/phase/mechanical/elastic/Hooke_Fe.yaml
View File

@ -1,9 +1,19 @@
type: Hooke type: Hooke
references: references:
- J.P. Hirth and J. Lothe, - D.J. Dever,
Theory of Dislocations, 1982, Journal of Applied Physics 43(8):3293-3301, 1972,
John Wiley & Sons, https://doi.org/10.1063/1.1661710
page 837
C_11: 242.e9 T_ref: 300
C_12: 146.5e+9
C_44: 112.e9 C_11: 231.7e+9
C_11,T: -47.6e+6
C_11,T^2: -54.4e+3
C_12: 135.8e+9
C_12,T: -12.9e+6
C_12,T^2: -7.3e+3
C_44: 116.8e+9
C_44,T: -19.4e+6
C_44,T^2: -2.5e+3

8
examples/config/phase/mechanical/elastic/Hooke_SAE1050-martensite.yaml Normal file
View File

@ -0,0 +1,8 @@
type: Hooke
references:
- S.A. Kim and W.L. Johnson,
Materials Science & Engineering A 452-453:633-639, 2007,
https://doi.org/10.1016/j.msea.2006.11.147
C_11: 268.1e+9
C_12: 111.2e+9
C_44: 79.06e+9

3
examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml
View File

@ -4,7 +4,8 @@ references:
International Journal of Plasticity 134:102779, 2020, International Journal of Plasticity 134:102779, 2020,
https://doi.org/10.1016/j.ijplas.2020.102779 https://doi.org/10.1016/j.ijplas.2020.102779
- K. Sedighiani et al., - K. Sedighiani et al.,
Mechanics of Materials, submitted Mechanics of Materials, 164:104117, 2022,
https://doi.org/10.1016/j.mechmat.2021.104117
output: [rho_dip, rho_mob] output: [rho_dip, rho_mob]
N_sl: [12, 12] N_sl: [12, 12]
b_sl: [2.49e-10, 2.49e-10] b_sl: [2.49e-10, 2.49e-10]

9
examples/config/phase/thermal/AISI304.yaml Normal file
View File

@ -0,0 +1,9 @@
references:
- B.F. Blackwell et al.
Proceedings of 34th National Heat Transfer Conference 2000
https://www.osti.gov/servlets/purl/760791
- R.H. Bogaard et al.
Thermochimica Acta 218:373-393, 1993
https://doi.org/10.1016/0040-6031(93)80437-F
C_p: 470.0
K_11: 14.34

0
examples/config/phase/thermal/Steel-0.5C.yaml → examples/config/phase/thermal/steel-0.5C.yaml
View File

2
python/damask/VERSION
View File

@ -1 +1 @@
v3.0.0-alpha5-244-gb57351045 v3.0.0-alpha5-358-g81a7c32a5

78
python/damask/_colormap.py
View File

@ -6,6 +6,11 @@ from pathlib import Path
from typing import Sequence, Union, TextIO from typing import Sequence, Union, TextIO
import numpy as np import numpy as np
try:
from numpy.typing import ArrayLike
except ImportError:
ArrayLike = Union[np.ndarray,Sequence[float]] # type: ignore
import scipy.interpolate as interp
import matplotlib as mpl import matplotlib as mpl
if os.name == 'posix' and 'DISPLAY' not in os.environ: if os.name == 'posix' and 'DISPLAY' not in os.environ:
mpl.use('Agg') mpl.use('Agg')
@ -41,7 +46,7 @@ class Colormap(mpl.colors.ListedColormap):
https://doi.org/10.1016/j.ijplas.2012.09.012 https://doi.org/10.1016/j.ijplas.2012.09.012
Matplotlib colormaps overview Matplotlib colormaps overview
https://matplotlib.org/tutorials/colors/colormaps.html https://matplotlib.org/stable/tutorials/colors/colormaps.html
""" """
@ -77,8 +82,8 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod @staticmethod
def from_range(low: Sequence[float], def from_range(low: ArrayLike,
high: Sequence[float], high: ArrayLike,
name: str = 'DAMASK colormap', name: str = 'DAMASK colormap',
N: int = 256, N: int = 256,
model: str = 'rgb') -> 'Colormap': model: str = 'rgb') -> 'Colormap':
@ -128,7 +133,7 @@ class Colormap(mpl.colors.ListedColormap):
if model.lower() not in toMsh: if model.lower() not in toMsh:
raise ValueError(f'Invalid color model: {model}.') raise ValueError(f'Invalid color model: {model}.')
low_high = np.vstack((low,high)) low_high = np.vstack((low,high)).astype(float)
out_of_bounds = np.bool_(False) out_of_bounds = np.bool_(False)
if model.lower() == 'rgb': if model.lower() == 'rgb':
@ -141,7 +146,7 @@ class Colormap(mpl.colors.ListedColormap):
out_of_bounds = np.any(low_high[:,0]<0) out_of_bounds = np.any(low_high[:,0]<0)
if out_of_bounds: if out_of_bounds:
raise ValueError(f'{model.upper()} colors {low} | {high} are out of bounds.') raise ValueError(f'{model.upper()} colors {low_high[0]} | {low_high[1]} are out of bounds.')
low_,high_ = map(toMsh[model.lower()],low_high) low_,high_ = map(toMsh[model.lower()],low_high)
msh = map(functools.partial(Colormap._interpolate_msh,low=low_,high=high_),np.linspace(0,1,N)) msh = map(functools.partial(Colormap._interpolate_msh,low=low_,high=high_),np.linspace(0,1,N))
@ -191,19 +196,50 @@ class Colormap(mpl.colors.ListedColormap):
return Colormap.from_range(definition['low'],definition['high'],name,N) return Colormap.from_range(definition['low'],definition['high'],name,N)
def at(self,
fraction : Union[float,Sequence[float]]) -> np.ndarray:
"""
Interpolate color at fraction.
Parameters
----------
fraction : float or sequence of float
Fractional coordinate(s) to evaluate Colormap at.
Returns
-------
color : np.ndarray, shape(...,4)
RGBA values of interpolated color(s).
Examples
--------
>>> import damask
>>> cmap = damask.Colormap.from_predefined('gray')
>>> cmap.at(0.5)
array([0.5, 0.5, 0.5, 1. ])
>>> 'rgb({},{},{})'.format(*cmap.at(0.5))
'rgb(0.5,0.5,0.5)'
"""
return interp.interp1d(np.linspace(0,1,self.N),
self.colors,
axis=0,
assume_sorted=True)(fraction)
def shade(self, def shade(self,
field: np.ndarray, field: np.ndarray,
bounds: Sequence[float] = None, bounds: ArrayLike = None,
gap: float = None) -> Image: gap: float = None) -> Image:
""" """
Generate PIL image of 2D field using colormap. Generate PIL image of 2D field using colormap.
Parameters Parameters
---------- ----------
field : numpy.array, shape (:,:) field : numpy.ndarray, shape (:,:)
Data to be shaded. Data to be shaded.
bounds : sequence of float, len (2), optional bounds : sequence of float, len (2), optional
Value range (low,high) spanned by colormap. Value range (left,right) spanned by colormap.
gap : field.dtype, optional gap : field.dtype, optional
Transparent value. NaN will always be rendered transparent. Transparent value. NaN will always be rendered transparent.
@ -213,21 +249,20 @@ class Colormap(mpl.colors.ListedColormap):
RGBA image of shaded data. RGBA image of shaded data.
""" """
N = len(self.colors)
mask = np.logical_not(np.isnan(field) if gap is None else \ mask = np.logical_not(np.isnan(field) if gap is None else \
np.logical_or (np.isnan(field), field == gap)) # mask NaN (and gap if present) np.logical_or (np.isnan(field), field == gap)) # mask NaN (and gap if present)
lo,hi = (field[mask].min(),field[mask].max()) if bounds is None else \ l,r = (field[mask].min(),field[mask].max()) if bounds is None else \
(min(bounds[:2]),max(bounds[:2])) np.array(bounds,float)[:2]
delta,avg = hi-lo,0.5*(hi+lo) delta,avg = r-l,0.5*abs(r+l)
if delta * 1e8 <= avg: # delta is similar to numerical noise if abs(delta) * 1e8 <= avg: # delta is similar to numerical noise
hi,lo = hi+0.5*avg,lo-0.5*avg # extend range to have actual data centered within l,r = l-0.5*avg*np.sign(delta),r+0.5*avg*np.sign(delta), # extend range to have actual data centered within
return Image.fromarray( return Image.fromarray(
(np.dstack(( (np.dstack((
self.colors[(np.round(np.clip((field-lo)/(hi-lo),0.0,1.0)*(N-1))).astype(np.uint16),:3], self.colors[(np.round(np.clip((field-l)/delta,0.0,1.0)*(self.N-1))).astype(np.uint16),:3],
mask.astype(float) mask.astype(float)
) )
)*255 )*255
@ -343,7 +378,7 @@ class Colormap(mpl.colors.ListedColormap):
# ToDo: test in GOM # ToDo: test in GOM
GOM_str = '1 1 {name} 9 {name} '.format(name=self.name.replace(" ","_")) \ GOM_str = '1 1 {name} 9 {name} '.format(name=self.name.replace(" ","_")) \
+ '0 1 0 3 0 0 -1 9 \\ 0 0 0 255 255 255 0 0 255 ' \ + '0 1 0 3 0 0 -1 9 \\ 0 0 0 255 255 255 0 0 255 ' \
+ f'30 NO_UNIT 1 1 64 64 64 255 1 0 0 0 0 0 0 3 0 {len(self.colors)}' \ + f'30 NO_UNIT 1 1 64 64 64 255 1 0 0 0 0 0 0 3 0 {self.N}' \
+ ' '.join([f' 0 {c[0]} {c[1]} {c[2]} 255 1' for c in reversed((self.colors*255).astype(int))]) \ + ' '.join([f' 0 {c[0]} {c[1]} {c[2]} 255 1' for c in reversed((self.colors*255).astype(int))]) \
+ '\n' + '\n'
@ -581,7 +616,7 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod @staticmethod
def _lab2xyz(lab: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray: def _lab2xyz(lab: np.ndarray, ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
""" """
CIE Lab to CIE Xyz. CIE Lab to CIE Xyz.
@ -589,6 +624,8 @@ class Colormap(mpl.colors.ListedColormap):
---------- ----------
lab : numpy.ndarray, shape (3) lab : numpy.ndarray, shape (3)
CIE lab values. CIE lab values.
ref_white : numpy.ndarray, shape (3)
Reference white, default value is the standard 2° observer for D65.
Returns Returns
------- -------
@ -607,10 +644,10 @@ class Colormap(mpl.colors.ListedColormap):
f_x**3. if f_x**3. > _EPS else (116.*f_x-16.)/_KAPPA, f_x**3. if f_x**3. > _EPS else (116.*f_x-16.)/_KAPPA,
((lab[0]+16.)/116.)**3 if lab[0]>_KAPPA*_EPS else lab[0]/_KAPPA, ((lab[0]+16.)/116.)**3 if lab[0]>_KAPPA*_EPS else lab[0]/_KAPPA,
f_z**3. if f_z**3. > _EPS else (116.*f_z-16.)/_KAPPA f_z**3. if f_z**3. > _EPS else (116.*f_z-16.)/_KAPPA
])*(ref_white if ref_white is not None else _REF_WHITE) ])*ref_white
@staticmethod @staticmethod
def _xyz2lab(xyz: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray: def _xyz2lab(xyz: np.ndarray, ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
""" """
CIE Xyz to CIE Lab. CIE Xyz to CIE Lab.
@ -618,6 +655,8 @@ class Colormap(mpl.colors.ListedColormap):
---------- ----------
xyz : numpy.ndarray, shape (3) xyz : numpy.ndarray, shape (3)
CIE Xyz values. CIE Xyz values.
ref_white : numpy.ndarray, shape (3)
Reference white, default value is the standard 2° observer for D65.
Returns Returns
------- -------
@ -629,7 +668,6 @@ class Colormap(mpl.colors.ListedColormap):
http://www.brucelindbloom.com/index.html?Eqn_Lab_to_XYZ.html http://www.brucelindbloom.com/index.html?Eqn_Lab_to_XYZ.html
""" """
ref_white = ref_white if ref_white is not None else _REF_WHITE
f = np.where(xyz/ref_white > _EPS,(xyz/ref_white)**(1./3.),(_KAPPA*xyz/ref_white+16.)/116.) f = np.where(xyz/ref_white > _EPS,(xyz/ref_white)**(1./3.),(_KAPPA*xyz/ref_white+16.)/116.)
return np.array([ return np.array([

18
python/damask/_crystal.py
View File

@ -1,3 +1,5 @@
from typing import Union, Dict, List, Tuple
import numpy as np import numpy as np
from . import util from . import util
@ -177,7 +179,7 @@ class Crystal():
@property @property
def standard_triangle(self): def standard_triangle(self) -> Union[Dict[str, np.ndarray], None]:
""" """
Corners of the standard triangle. Corners of the standard triangle.
@ -238,7 +240,7 @@ class Crystal():
[-1., 0., 0.], [-1., 0., 0.],
[ 0., 1., 0.] ]), [ 0., 1., 0.] ]),
}} }}
return _basis.get(self.family,None) return _basis.get(self.family, None)
@property @property
@ -256,7 +258,7 @@ class Crystal():
@property @property
def basis_real(self): def basis_real(self) -> np.ndarray:
""" """
Return orthogonal real space crystal basis. Return orthogonal real space crystal basis.
@ -280,7 +282,7 @@ class Crystal():
@property @property
def basis_reciprocal(self): def basis_reciprocal(self) -> np.ndarray:
"""Return reciprocal (dual) crystal basis.""" """Return reciprocal (dual) crystal basis."""
return np.linalg.inv(self.basis_real.T) return np.linalg.inv(self.basis_real.T)
@ -312,7 +314,7 @@ class Crystal():
+ _lattice_points.get(self.lattice if self.lattice == 'hP' else \ + _lattice_points.get(self.lattice if self.lattice == 'hP' else \
self.lattice[-1],None),dtype=float) self.lattice[-1],None),dtype=float)
def to_lattice(self,*,direction=None,plane=None): def to_lattice(self, *, direction: np.ndarray = None, plane: np.ndarray = None) -> np.ndarray:
""" """
Calculate lattice vector corresponding to crystal frame direction or plane normal. Calculate lattice vector corresponding to crystal frame direction or plane normal.
@ -336,7 +338,7 @@ class Crystal():
return np.einsum('il,...l',basis,axis) return np.einsum('il,...l',basis,axis)
def to_frame(self,*,uvw=None,hkl=None): def to_frame(self, *, uvw: np.ndarray = None, hkl: np.ndarray = None) -> np.ndarray:
""" """
Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl). Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl).
@ -359,7 +361,7 @@ class Crystal():
return np.einsum('il,...l',basis,axis) return np.einsum('il,...l',basis,axis)
def kinematics(self,mode): def kinematics(self, mode: str) -> Dict[str, List[np.ndarray]]:
""" """
Return crystal kinematics systems. Return crystal kinematics systems.
@ -551,7 +553,7 @@ class Crystal():
'plane': [m[:,3:6] for m in master]} 'plane': [m[:,3:6] for m in master]}
def relation_operations(self,model): def relation_operations(self, model: str) -> Tuple[str, Rotation]:
""" """
Crystallographic orientation relationships for phase transformations. Crystallographic orientation relationships for phase transformations.

4
python/damask/_grid.py
View File

@ -197,7 +197,7 @@ class Grid:
Grid-based geometry from file. Grid-based geometry from file.
""" """
warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning,2) warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.0.0', DeprecationWarning,2)
try: try:
f = open(fname) f = open(fname)
except TypeError: except TypeError:
@ -629,7 +629,7 @@ class Grid:
Compress geometry with 'x of y' and 'a to b'. Compress geometry with 'x of y' and 'a to b'.
""" """
warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning,2) warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.0.0', DeprecationWarning,2)
header = [f'{len(self.comments)+4} header'] + self.comments \ header = [f'{len(self.comments)+4} header'] + self.comments \
+ ['grid a {} b {} c {}'.format(*self.cells), + ['grid a {} b {} c {}'.format(*self.cells),
'size x {} y {} z {}'.format(*self.size), 'size x {} y {} z {}'.format(*self.size),

2
python/damask/_orientation.py
View File

@ -13,7 +13,7 @@ _parameter_doc = \
""" """
family : {'triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic'}, optional. family : {'triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic'}, optional.
Name of the crystal family. Name of the crystal family.
Will be infered if 'lattice' is given. Family will be inferred if 'lattice' is given.
lattice : {'aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF'}, optional. lattice : {'aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF'}, optional.
Name of the Bravais lattice in Pearson notation. Name of the Bravais lattice in Pearson notation.
a : float, optional a : float, optional

173
python/damask/_result.py
View File

@ -4,6 +4,7 @@ import fnmatch
import os import os
import copy import copy
import datetime import datetime
import warnings
import xml.etree.ElementTree as ET import xml.etree.ElementTree as ET
import xml.dom.minidom import xml.dom.minidom
from pathlib import Path from pathlib import Path
@ -27,6 +28,20 @@ h5py3 = h5py.__version__[0] == '3'
chunk_size = 1024**2//8 # for compression in HDF5 chunk_size = 1024**2//8 # for compression in HDF5
def _view_transition(what,datasets,increments,times,phases,homogenizations,fields):
if (datasets is not None and what is None) or (what is not None and datasets is None):
raise ValueError('"what" and "datasets" need to be used as a pair')
if datasets is not None or what is not None:
warnings.warn('Arguments "what" and "datasets" will be removed in DAMASK v3.0.0-alpha7', DeprecationWarning,2)
return what,datasets
if sum(1 for _ in filter(None.__ne__, [increments,times,phases,homogenizations,fields])) > 1:
raise ValueError('Only one out of "increments", "times", "phases", "homogenizations", and "fields" can be used')
else:
if increments is not None: return "increments", increments
if times is not None: return "times", times
if phases is not None: return "phases", phases
if homogenizations is not None: return "homogenizations", homogenizations
if fields is not None: return "fields", fields
def _read(dataset): def _read(dataset):
"""Read a dataset and its metadata into a numpy.ndarray.""" """Read a dataset and its metadata into a numpy.ndarray."""
@ -79,7 +94,7 @@ class Result:
>>> r.add_Cauchy() >>> r.add_Cauchy()
>>> r.add_equivalent_Mises('sigma') >>> r.add_equivalent_Mises('sigma')
>>> r.export_VTK() >>> r.export_VTK()
>>> r_last = r.view('increments',-1) >>> r_last = r.view(increments=-1)
>>> sigma_vM_last = r_last.get('sigma_vM') >>> sigma_vM_last = r_last.get('sigma_vM')
""" """
@ -141,7 +156,7 @@ class Result:
self.fname = Path(fname).absolute() self.fname = Path(fname).absolute()
self._allow_modification = False self._protected = True
def __copy__(self): def __copy__(self):
@ -155,10 +170,10 @@ class Result:
"""Show summary of file content.""" """Show summary of file content."""
visible_increments = self.visible['increments'] visible_increments = self.visible['increments']
first = self.view('increments',visible_increments[0:1]).list_data() first = self.view(increments=visible_increments[0:1]).list_data()
last = '' if len(visible_increments) < 2 else \ last = '' if len(visible_increments) < 2 else \
self.view('increments',visible_increments[-1:]).list_data() self.view(increments=visible_increments[-1:]).list_data()
in_between = '' if len(visible_increments) < 3 else \ in_between = '' if len(visible_increments) < 3 else \
''.join([f'\n{inc}\n ...\n' for inc in visible_increments[1:-1]]) ''.join([f'\n{inc}\n ...\n' for inc in visible_increments[1:-1]])
@ -231,36 +246,6 @@ class Result:
return dup return dup
def modification_enable(self):
"""
Allow modification of existing data.
Returns
-------
modified_view : damask.Result
View without write-protection of existing data.
"""
print(util.warn('Warning: Modification of existing datasets allowed!'))
dup = self.copy()
dup._allow_modification = True
return dup
def modification_disable(self):
"""
Prevent modification of existing data (default case).
Returns
-------
modified_view : damask.Result
View with write-protection of existing data.
"""
dup = self.copy()
dup._allow_modification = False
return dup
def increments_in_range(self,start,end): def increments_in_range(self,start,end):
""" """
Get all increments within a given range. Get all increments within a given range.
@ -285,7 +270,6 @@ class Result:
selected.append(self.increments[i]) selected.append(self.increments[i])
return selected return selected
def times_in_range(self,start,end): def times_in_range(self,start,end):
""" """
Get all increments within a given time range. Get all increments within a given time range.
@ -310,17 +294,38 @@ class Result:
return selected return selected
def view(self,what,datasets): def view(self,what=None,datasets=None,*,
increments=None,
times=None,
phases=None,
homogenizations=None,
fields=None,
protected=None):
""" """
Set view. Set view.
Wildcard matching with '?' and '*' is supported.
True is equivalent to '*', False is equivalent to [].
Parameters Parameters
---------- ----------
what : {'increments', 'times', 'phases', 'homogenizations', 'fields'} what : {'increments', 'times', 'phases', 'homogenizations', 'fields'}
Attribute to change. Attribute to change. DEPRECATED.
datasets : (list of) int (for increments), (list of) float (for times), (list of) str, or bool datasets : (list of) int (for increments), (list of) float (for times), (list of) str, or bool
Name of datasets; supports '?' and '*' wildcards. Name of datasets; supports '?' and '*' wildcards. DEPRECATED.
True is equivalent to '*', False is equivalent to []. True is equivalent to '*', False is equivalent to [].
increments: (list of) int, (list of) str, or bool, optional.
Number(s) of increments to select.
times: (list of) float, (list of) str, or bool, optional.
Simulation time(s) of increments to select.
phases: (list of) str, or bool, optional.
Name(s) of phases to select.
homogenizations: (list of) str, or bool, optional.
Name(s) of homogenizations to select.
fields: (list of) str, or bool, optional.
Name(s) of fields to select.
protected: bool, optional.
Protection status of existing data.
Returns Returns
------- -------
@ -333,29 +338,61 @@ class Result:
>>> import damask >>> import damask
>>> r = damask.Result('my_file.hdf5') >>> r = damask.Result('my_file.hdf5')
>>> r_first = r.view('increment',0) >>> r_first = r.view(increment=0)
Get a view that shows all results between simulation times of 10 to 40: Get a view that shows all results between simulation times of 10 to 40:
>>> import damask >>> import damask
>>> r = damask.Result('my_file.hdf5') >>> r = damask.Result('my_file.hdf5')
>>> r_t10to40 = r.view('times',r.times_in_range(10.0,40.0)) >>> r_t10to40 = r.view(times=r.times_in_range(10.0,40.0))
""" """
return self._manage_view('set',what,datasets) v = _view_transition(what,datasets,increments,times,phases,homogenizations,fields)
if protected is not None:
if v is None:
dup = self.copy()
else:
what_,datasets_ = v
dup = self._manage_view('set',what_,datasets_)
if not protected:
print(util.warn('Warning: Modification of existing datasets allowed!'))
dup._protected = protected
else:
what_,datasets_ = v
dup = self._manage_view('set',what_,datasets_)
return dup
def view_more(self,what,datasets): def view_more(self,what=None,datasets=None,*,
increments=None,
times=None,
phases=None,
homogenizations=None,
fields=None):
""" """
Add to view. Add to view.
Wildcard matching with '?' and '*' is supported.
True is equivalent to '*', False is equivalent to [].
Parameters Parameters
---------- ----------
what : {'increments', 'times', 'phases', 'homogenizations', 'fields'} what : {'increments', 'times', 'phases', 'homogenizations', 'fields'}
Attribute to change. Attribute to change. DEPRECATED.
datasets : (list of) int (for increments), (list of) float (for times), (list of) str, or bool datasets : (list of) int (for increments), (list of) float (for times), (list of) str, or bool
Name of datasets; supports '?' and '*' wildcards. Name of datasets; supports '?' and '*' wildcards. DEPRECATED.
True is equivalent to '*', False is equivalent to []. True is equivalent to '*', False is equivalent to [].
increments: (list of) int, (list of) str, or bool, optional.
Number(s) of increments to select.
times: (list of) float, (list of) str, or bool, optional.
Simulation time(s) of increments to select.
phases: (list of) str, or bool, optional.
Name(s) of phases to select.
homogenizations: (list of) str, or bool, optional.
Name(s) of homogenizations to select.
fields: (list of) str, or bool, optional.
Name(s) of fields to select.
Returns Returns
------- -------
@ -367,25 +404,44 @@ class Result:
Get a view that shows only results from first and last increment: Get a view that shows only results from first and last increment:
>>> import damask >>> import damask
>>> r_empty = damask.Result('my_file.hdf5').view('increments',False) >>> r_empty = damask.Result('my_file.hdf5').view(increments=False)
>>> r_first = r_empty.view_more('increments',0) >>> r_first = r_empty.view_more(increments=0)
>>> r_first_and_last = r.first.view_more('increments',-1) >>> r_first_and_last = r.first.view_more(increments=-1)
""" """
return self._manage_view('add',what,datasets) what_, datasets_ = _view_transition(what,datasets,increments,times,phases,homogenizations,fields)
return self._manage_view('add',what_,datasets_)
def view_less(self,what,datasets): def view_less(self,what=None,datasets=None,*,
increments=None,
times=None,
phases=None,
homogenizations=None,
fields=None):
""" """
Remove from view. Remove from view.
Wildcard matching with '?' and '*' is supported.
True is equivalent to '*', False is equivalent to [].
Parameters Parameters
---------- ----------
what : {'increments', 'times', 'phases', 'homogenizations', 'fields'} what : {'increments', 'times', 'phases', 'homogenizations', 'fields'}
Attribute to change. Attribute to change. DEPRECATED.
datasets : (list of) int (for increments), (list of) float (for times), (list of) str, or bool datasets : (list of) int (for increments), (list of) float (for times), (list of) str, or bool
Name of datasets; supports '?' and '*' wildcards. Name of datasets; supports '?' and '*' wildcards. DEPRECATED.
True is equivalent to '*', False is equivalent to []. True is equivalent to '*', False is equivalent to [].
increments: (list of) int, (list of) str, or bool, optional.
Number(s) of increments to select.
times: (list of) float, (list of) str, or bool, optional.
Simulation time(s) of increments to select.
phases: (list of) str, or bool, optional.
Name(s) of phases to select.
homogenizations: (list of) str, or bool, optional.
Name(s) of homogenizations to select.
fields: (list of) str, or bool, optional.
Name(s) of fields to select.
Returns Returns
------- -------
@ -398,10 +454,11 @@ class Result:
>>> import damask >>> import damask
>>> r_all = damask.Result('my_file.hdf5') >>> r_all = damask.Result('my_file.hdf5')
>>> r_deformed = r_all.view_less('increments',0) >>> r_deformed = r_all.view_less(increments=0)
""" """
return self._manage_view('del',what,datasets) what_, datasets_ = _view_transition(what,datasets,increments,times,phases,homogenizations,fields)
return self._manage_view('del',what_,datasets_)
def rename(self,name_src,name_dst): def rename(self,name_src,name_dst):
@ -424,11 +481,11 @@ class Result:
>>> import damask >>> import damask
>>> r = damask.Result('my_file.hdf5') >>> r = damask.Result('my_file.hdf5')
>>> r_unprotected = r.modification_enable() >>> r_unprotected = r.view(protected=False)
>>> r_unprotected.rename('F','def_grad') >>> r_unprotected.rename('F','def_grad')
""" """
if not self._allow_modification: if self._protected:
raise PermissionError('Renaming datasets not permitted') raise PermissionError('Renaming datasets not permitted')
with h5py.File(self.fname,'a') as f: with h5py.File(self.fname,'a') as f:
@ -463,11 +520,11 @@ class Result:
>>> import damask >>> import damask
>>> r = damask.Result('my_file.hdf5') >>> r = damask.Result('my_file.hdf5')
>>> r_unprotected = r.modification_enable() >>> r_unprotected = r.view(protected=False)
>>> r_unprotected.remove('F') >>> r_unprotected.remove('F')
""" """
if not self._allow_modification: if self._protected:
raise PermissionError('Removing datasets not permitted') raise PermissionError('Removing datasets not permitted')
with h5py.File(self.fname,'a') as f: with h5py.File(self.fname,'a') as f:
@ -1358,7 +1415,7 @@ class Result:
lock.acquire() lock.acquire()
with h5py.File(self.fname, 'a') as f: with h5py.File(self.fname, 'a') as f:
try: try:
if self._allow_modification and '/'.join([group,result['label']]) in f: if not self._protected and '/'.join([group,result['label']]) in f:
dataset = f['/'.join([group,result['label']])] dataset = f['/'.join([group,result['label']])]
dataset[...] = result['data'] dataset[...] = result['data']
dataset.attrs['overwritten'] = True dataset.attrs['overwritten'] = True

66
python/damask/util.py
View File

@ -22,7 +22,7 @@ __all__=[
'natural_sort', 'natural_sort',
'show_progress', 'show_progress',
'scale_to_coprime', 'scale_to_coprime',
'project_stereographic', 'project_equal_angle', 'project_equal_area',
'hybrid_IA', 'hybrid_IA',
'execution_stamp', 'execution_stamp',
'shapeshifter', 'shapeblender', 'shapeshifter', 'shapeblender',
@ -267,13 +267,13 @@ def scale_to_coprime(v):
return m return m
def project_stereographic(vector,direction='z',normalize=True,keepdims=False): def project_equal_angle(vector,direction='z',normalize=True,keepdims=False):
""" """
Apply stereographic projection to vector. Apply equal-angle projection to vector.
Parameters Parameters
---------- ----------
vector : numpy.ndarray of shape (...,3) vector : numpy.ndarray, shape (...,3)
Vector coordinates to be projected. Vector coordinates to be projected.
direction : str direction : str
Projection direction 'x', 'y', or 'z'. Projection direction 'x', 'y', or 'z'.
@ -281,32 +281,74 @@ def project_stereographic(vector,direction='z',normalize=True,keepdims=False):
normalize : bool normalize : bool
Ensure unit length of input vector. Defaults to True. Ensure unit length of input vector. Defaults to True.
keepdims : bool keepdims : bool
Maintain three-dimensional output coordinates. Maintain three-dimensional output coordinates. Defaults to False.
Default two-dimensional output uses right-handed frame spanned by Two-dimensional output uses right-handed frame spanned by
the next and next-next axis relative to the projection direction, the next and next-next axis relative to the projection direction,
e.g. x-y when projecting along z and z-x when projecting along y. e.g. x-y when projecting along z and z-x when projecting along y.
Returns Returns
------- -------
coordinates : numpy.ndarray of shape (...,2 | 3) coordinates : numpy.ndarray, shape (...,2 | 3)
Projected coordinates. Projected coordinates.
Examples Examples
-------- --------
>>> import damask >>> import damask
>>> import numpy as np >>> import numpy as np
>>> project_stereographic(np.ones(3)) >>> project_equal_angle(np.ones(3))
[0.3660254, 0.3660254] [0.3660254, 0.3660254]
>>> project_stereographic(np.ones(3),direction='x',normalize=False,keepdims=True) >>> project_equal_angle(np.ones(3),direction='x',normalize=False,keepdims=True)
[0, 0.5, 0.5] [0, 0.5, 0.5]
>>> project_stereographic([0,1,1],direction='y',normalize=True,keepdims=False) >>> project_equal_angle([0,1,1],direction='y',normalize=True,keepdims=False)
[0.41421356, 0] [0.41421356, 0]
""" """
shift = 'zyx'.index(direction) shift = 'zyx'.index(direction)
v_ = np.roll(vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector, v = np.roll(vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector,
shift,axis=-1) shift,axis=-1)
return np.roll(np.block([v_[...,:2]/(1+np.abs(v_[...,2:3])),np.zeros_like(v_[...,2:3])]), return np.roll(np.block([v[...,:2]/(1.0+np.abs(v[...,2:3])),np.zeros_like(v[...,2:3])]),
-shift if keepdims else 0,axis=-1)[...,:3 if keepdims else 2]
def project_equal_area(vector,direction='z',normalize=True,keepdims=False):
"""
Apply equal-area projection to vector.
Parameters
----------
vector : numpy.ndarray, shape (...,3)
Vector coordinates to be projected.
direction : str
Projection direction 'x', 'y', or 'z'.
Defaults to 'z'.
normalize : bool
Ensure unit length of input vector. Defaults to True.
keepdims : bool
Maintain three-dimensional output coordinates. Defaults to False.
Two-dimensional output uses right-handed frame spanned by
the next and next-next axis relative to the projection direction,
e.g. x-y when projecting along z and z-x when projecting along y.
Returns
-------
coordinates : numpy.ndarray, shape (...,2 | 3)
Projected coordinates.
Examples
--------
>>> import damask
>>> import numpy as np
>>> project_equal_area(np.ones(3))
[0.45970084, 0.45970084]
>>> project_equal_area(np.ones(3),direction='x',normalize=False,keepdims=True)
[0.0, 0.70710678, 0.70710678]
>>> project_equal_area([0,1,1],direction='y',normalize=True,keepdims=False)
[0.5411961, 0.0]
"""
shift = 'zyx'.index(direction)
v = np.roll(vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector,
shift,axis=-1)
return np.roll(np.block([v[...,:2]/np.sqrt(1.0+np.abs(v[...,2:3])),np.zeros_like(v[...,2:3])]),
-shift if keepdims else 0,axis=-1)[...,:3 if keepdims else 2] -shift if keepdims else 0,axis=-1)[...,:3 if keepdims else 2]

10
python/tests/test_Colormap.py
View File

@ -139,6 +139,16 @@ class TestColormap:
c += c c += c
assert (np.allclose(c.colors[:len(c.colors)//2],c.colors[len(c.colors)//2:])) assert (np.allclose(c.colors[:len(c.colors)//2],c.colors[len(c.colors)//2:]))
@pytest.mark.parametrize('N,cmap,at,result',[
(8,'gray',0.5,[0.5,0.5,0.5]),
(17,'gray',0.5,[0.5,0.5,0.5]),
(17,'gray',[0.5,0.75],[[0.5,0.5,0.5],[0.75,0.75,0.75]]),
])
def test_at_value(self, N, cmap, at, result):
assert np.allclose(Colormap.from_predefined(cmap,N=N).at(at)[...,:3],
result,
rtol=0.005)
@pytest.mark.parametrize('bounds',[None,[2,10]]) @pytest.mark.parametrize('bounds',[None,[2,10]])
def test_shade(self,ref_path,update,bounds): def test_shade(self,ref_path,update,bounds):
data = np.add(*np.indices((10, 11))) data = np.add(*np.indices((10, 11)))

32
python/tests/test_Result.py
View File

@ -25,7 +25,7 @@ def default(tmp_path,ref_path):
fname = '12grains6x7x8_tensionY.hdf5' fname = '12grains6x7x8_tensionY.hdf5'
shutil.copy(ref_path/fname,tmp_path) shutil.copy(ref_path/fname,tmp_path)
f = Result(tmp_path/fname) f = Result(tmp_path/fname)
return f.view('times',20.0) return f.view(times=20.0)
@pytest.fixture @pytest.fixture
def single_phase(tmp_path,ref_path): def single_phase(tmp_path,ref_path):
@ -58,14 +58,14 @@ class TestResult:
def test_view_all(self,default): def test_view_all(self,default):
a = default.view('increments',True).get('F') a = default.view(increments=True).get('F')
assert dict_equal(a,default.view('increments','*').get('F')) assert dict_equal(a,default.view(increments='*').get('F'))
assert dict_equal(a,default.view('increments',default.increments_in_range(0,np.iinfo(int).max)).get('F')) assert dict_equal(a,default.view(increments=default.increments_in_range(0,np.iinfo(int).max)).get('F'))
assert dict_equal(a,default.view('times',True).get('F')) assert dict_equal(a,default.view(times=True).get('F'))
assert dict_equal(a,default.view('times','*').get('F')) assert dict_equal(a,default.view(times='*').get('F'))
assert dict_equal(a,default.view('times',default.times_in_range(0.0,np.inf)).get('F')) assert dict_equal(a,default.view(times=default.times_in_range(0.0,np.inf)).get('F'))
@pytest.mark.parametrize('what',['increments','times','phases','fields']) # ToDo: discuss homogenizations @pytest.mark.parametrize('what',['increments','times','phases','fields']) # ToDo: discuss homogenizations
def test_view_none(self,default,what): def test_view_none(self,default,what):
@ -314,7 +314,7 @@ class TestResult:
@pytest.mark.parametrize('overwrite',['off','on']) @pytest.mark.parametrize('overwrite',['off','on'])
def test_add_overwrite(self,default,overwrite): def test_add_overwrite(self,default,overwrite):
last = default.view('increments',-1) last = default.view(increments=-1)
last.add_stress_Cauchy() last.add_stress_Cauchy()
@ -322,9 +322,9 @@ class TestResult:
created_first = datetime.strptime(created_first,'%Y-%m-%d %H:%M:%S%z') created_first = datetime.strptime(created_first,'%Y-%m-%d %H:%M:%S%z')
if overwrite == 'on': if overwrite == 'on':
last = last.modification_enable() last = last.view(protected=False)
else: else:
last = last.modification_disable() last = last.view(protected=True)
time.sleep(2.) time.sleep(2.)
try: try:
@ -344,10 +344,10 @@ class TestResult:
def test_rename(self,default,allowed): def test_rename(self,default,allowed):
if allowed == 'on': if allowed == 'on':
F = default.place('F') F = default.place('F')
default = default.modification_enable() default = default.view(protected=False)
default.rename('F','new_name') default.rename('F','new_name')
assert np.all(F == default.place('new_name')) assert np.all(F == default.place('new_name'))
default = default.modification_disable() default = default.view(protected=True)
with pytest.raises(PermissionError): with pytest.raises(PermissionError):
default.rename('P','another_new_name') default.rename('P','another_new_name')
@ -355,7 +355,7 @@ class TestResult:
@pytest.mark.parametrize('allowed',['off','on']) @pytest.mark.parametrize('allowed',['off','on'])
def test_remove(self,default,allowed): def test_remove(self,default,allowed):
if allowed == 'on': if allowed == 'on':
unsafe = default.modification_enable() unsafe = default.view(protected=False)
unsafe.remove('F') unsafe.remove('F')
assert unsafe.get('F') is None assert unsafe.get('F') is None
else: else:
@ -377,7 +377,7 @@ class TestResult:
@pytest.mark.parametrize('inc',[4,0],ids=range(2)) @pytest.mark.parametrize('inc',[4,0],ids=range(2))
@pytest.mark.xfail(int(vtk.vtkVersion.GetVTKVersion().split('.')[0])<9, reason='missing "Direction" attribute') @pytest.mark.xfail(int(vtk.vtkVersion.GetVTKVersion().split('.')[0])<9, reason='missing "Direction" attribute')
def test_vtk(self,request,tmp_path,ref_path,update,patch_execution_stamp,patch_datetime_now,output,fname,inc): def test_vtk(self,request,tmp_path,ref_path,update,patch_execution_stamp,patch_datetime_now,output,fname,inc):
result = Result(ref_path/fname).view('increments',inc) result = Result(ref_path/fname).view(increments=inc)
os.chdir(tmp_path) os.chdir(tmp_path)
result.export_VTK(output,parallel=False) result.export_VTK(output,parallel=False)
fname = fname.split('.')[0]+f'_inc{(inc if type(inc) == int else inc[0]):0>2}.vti' fname = fname.split('.')[0]+f'_inc{(inc if type(inc) == int else inc[0]):0>2}.vti'
@ -400,7 +400,7 @@ class TestResult:
result.export_VTK(output,mode) result.export_VTK(output,mode)
def test_marc_coordinates(self,ref_path): def test_marc_coordinates(self,ref_path):
result = Result(ref_path/'check_compile_job1.hdf5').view('increments',-1) result = Result(ref_path/'check_compile_job1.hdf5').view(increments=-1)
c_n = result.coordinates0_node + result.get('u_n') c_n = result.coordinates0_node + result.get('u_n')
c_p = result.coordinates0_point + result.get('u_p') c_p = result.coordinates0_point + result.get('u_p')
assert len(c_n) > len(c_p) assert len(c_n) > len(c_p)
@ -440,7 +440,7 @@ class TestResult:
dim_xdmf = reader_xdmf.GetOutput().GetDimensions() dim_xdmf = reader_xdmf.GetOutput().GetDimensions()
bounds_xdmf = reader_xdmf.GetOutput().GetBounds() bounds_xdmf = reader_xdmf.GetOutput().GetBounds()
single_phase.view('increments',0).export_VTK(parallel=False) single_phase.view(increments=0).export_VTK(parallel=False)
fname = os.path.splitext(os.path.basename(single_phase.fname))[0]+'_inc00.vti' fname = os.path.splitext(os.path.basename(single_phase.fname))[0]+'_inc00.vti'
reader_vti = vtk.vtkXMLImageDataReader() reader_vti = vtk.vtkXMLImageDataReader()
reader_vti.SetFileName(fname) reader_vti.SetFileName(fname)

6
python/tests/test_VTK.py
View File

@ -20,7 +20,7 @@ def default():
"""Simple VTK.""" """Simple VTK."""
cells = np.array([5,6,7],int) cells = np.array([5,6,7],int)
size = np.array([.6,1.,.5]) size = np.array([.6,1.,.5])
return VTK.from_rectilinear_grid(cells,size) return VTK.from_image_data(cells,size)
class TestVTK: class TestVTK:
@ -116,7 +116,7 @@ class TestVTK:
def test_add_extension(self,tmp_path,default): def test_add_extension(self,tmp_path,default):
default.save(tmp_path/'default.txt',parallel=False) default.save(tmp_path/'default.txt',parallel=False)
assert os.path.isfile(tmp_path/'default.txt.vtr') assert os.path.isfile(tmp_path/'default.txt.vti')
def test_invalid_get(self,default): def test_invalid_get(self,default):
@ -160,7 +160,7 @@ class TestVTK:
def test_comments(self,tmp_path,default): def test_comments(self,tmp_path,default):
default.add_comments(['this is a comment']) default.add_comments(['this is a comment'])
default.save(tmp_path/'with_comments',parallel=False) default.save(tmp_path/'with_comments',parallel=False)
new = VTK.load(tmp_path/'with_comments.vtr') new = VTK.load(tmp_path/'with_comments.vti')
assert new.get_comments() == ['this is a comment'] assert new.get_comments() == ['this is a comment']
@pytest.mark.xfail(int(vtk.vtkVersion.GetVTKVersion().split('.')[0])<8, reason='missing METADATA') @pytest.mark.xfail(int(vtk.vtkVersion.GetVTKVersion().split('.')[0])<8, reason='missing METADATA')

17
python/tests/test_util.py
View File

@ -59,8 +59,21 @@ class TestUtil:
([1,1,0],'x',False,False,[0.5,0]), ([1,1,0],'x',False,False,[0.5,0]),
([1,1,1],'y',True, True, [0.3660254, 0,0.3660254]), ([1,1,1],'y',True, True, [0.3660254, 0,0.3660254]),
]) ])
def test_project_stereographic(self,point,direction,normalize,keepdims,answer): def test_project_equal_angle(self,point,direction,normalize,keepdims,answer):
assert np.allclose(util.project_stereographic(np.array(point),direction=direction, assert np.allclose(util.project_equal_angle(np.array(point),direction=direction,
normalize=normalize,keepdims=keepdims),answer)
@pytest.mark.parametrize('point,direction,normalize,keepdims,answer',
[
([1,0,0],'z',False,True, [1,0,0]),
([1,0,0],'z',True, False,[1,0]),
([0,1,1],'z',False,True, [0,0.70710678,0]),
([0,1,1],'y',True, False,[0.5411961,0]),
([1,1,0],'x',False,False,[0.70710678,0]),
([1,1,1],'y',True, True, [0.45970084,0,0.45970084]),
])
def test_project_equal_area(self,point,direction,normalize,keepdims,answer):
assert np.allclose(util.project_equal_area(np.array(point),direction=direction,
normalize=normalize,keepdims=keepdims),answer) normalize=normalize,keepdims=keepdims),answer)
@pytest.mark.parametrize('fro,to,mode,answer', @pytest.mark.parametrize('fro,to,mode,answer',

14
src/LAPACK_interface.f90
View File

@ -6,7 +6,7 @@
module LAPACK_interface module LAPACK_interface
interface interface
subroutine dgeev(jobvl,jobvr,n,a,lda,wr,wi,vl,ldvl,vr,ldvr,work,lwork,info) pure subroutine dgeev(jobvl,jobvr,n,a,lda,wr,wi,vl,ldvl,vr,ldvr,work,lwork,info)
use prec use prec
character, intent(in) :: jobvl,jobvr character, intent(in) :: jobvl,jobvr
integer, intent(in) :: n,lda,ldvl,ldvr,lwork integer, intent(in) :: n,lda,ldvl,ldvr,lwork
@ -18,16 +18,16 @@ module LAPACK_interface
integer, intent(out) :: info integer, intent(out) :: info
end subroutine dgeev end subroutine dgeev
subroutine dgesv(n,nrhs,a,lda,ipiv,b,ldb,info) pure subroutine dgesv(n,nrhs,a,lda,ipiv,b,ldb,info)
use prec use prec
integer, intent(in) :: n,nrhs,lda,ldb integer, intent(in) :: n,nrhs,lda,ldb
real(pReal), intent(inout), dimension(lda,n) :: a real(pReal), intent(inout), dimension(lda,n) :: a
integer, intent(out), dimension(n) :: ipiv integer, intent(out), dimension(n) :: ipiv
real(pReal), intent(out), dimension(ldb,nrhs) :: b real(pReal), intent(inout), dimension(ldb,nrhs) :: b
integer, intent(out) :: info integer, intent(out) :: info
end subroutine dgesv end subroutine dgesv
subroutine dgetrf(m,n,a,lda,ipiv,info) pure subroutine dgetrf(m,n,a,lda,ipiv,info)
use prec use prec
integer, intent(in) :: m,n,lda integer, intent(in) :: m,n,lda
real(pReal), intent(inout), dimension(lda,n) :: a real(pReal), intent(inout), dimension(lda,n) :: a
@ -35,16 +35,16 @@ module LAPACK_interface
integer, intent(out) :: info integer, intent(out) :: info
end subroutine dgetrf end subroutine dgetrf
subroutine dgetri(n,a,lda,ipiv,work,lwork,info) pure subroutine dgetri(n,a,lda,ipiv,work,lwork,info)
use prec use prec
integer, intent(in) :: n,lda,lwork integer, intent(in) :: n,lda,lwork
real(pReal), intent(inout), dimension(lda,n) :: a real(pReal), intent(inout), dimension(lda,n) :: a
integer, intent(out), dimension(n) :: ipiv integer, intent(in), dimension(n) :: ipiv
real(pReal), intent(out), dimension(max(1,lwork)) :: work real(pReal), intent(out), dimension(max(1,lwork)) :: work
integer, intent(out) :: info integer, intent(out) :: info
end subroutine dgetri end subroutine dgetri
subroutine dsyev(jobz,uplo,n,a,lda,w,work,lwork,info) pure subroutine dsyev(jobz,uplo,n,a,lda,w,work,lwork,info)
use prec use prec
character, intent(in) :: jobz,uplo character, intent(in) :: jobz,uplo
integer, intent(in) :: n,lda,lwork integer, intent(in) :: n,lda,lwork

5
src/constants.f90
View File

@ -9,7 +9,8 @@ module constants
public public
real(pReal), parameter :: & real(pReal), parameter :: &
T_ROOM = 300.0_pReal, & !< Room temperature in K T_ROOM = 300.0_pReal, & !< Room temperature in K. ToDo: IUPAC: 298.15
K_B = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin K_B = 1.38e-23_pReal, & !< Boltzmann constant in J/Kelvin
N_A = 6.02214076e23_pReal !< Avogadro constant in 1/mol
end module constants end module constants

9
src/grid/DAMASK_grid.f90
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@ -43,6 +43,15 @@ program DAMASK_grid
logical :: estimate_rate !< follow trajectory of former loadcase logical :: estimate_rate !< follow trajectory of former loadcase
end type tLoadCase end type tLoadCase
!--------------------------------------------------------------------------------------------------
! field labels information
enum, bind(c); enumerator :: &
FIELD_UNDEFINED_ID, &
FIELD_MECH_ID, &
FIELD_THERMAL_ID, &
FIELD_DAMAGE_ID
end enum
integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:) integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

5
src/grid/grid_damage_spectral.f90
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@ -167,7 +167,7 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
integer :: i, j, k, ce integer :: i, j, k, ce
type(tSolutionState) :: solution type(tSolutionState) :: solution
PetscInt :: devNull PetscInt :: devNull
PetscReal :: phi_min, phi_max, stagNorm, solnNorm PetscReal :: phi_min, phi_max, stagNorm
PetscErrorCode :: ierr PetscErrorCode :: ierr
SNESConvergedReason :: reason SNESConvergedReason :: reason
@ -189,9 +189,8 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
solution%iterationsNeeded = totalIter solution%iterationsNeeded = totalIter
end if end if
stagNorm = maxval(abs(phi_current - phi_stagInc)) stagNorm = maxval(abs(phi_current - phi_stagInc))
solnNorm = maxval(abs(phi_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
solution%stagConverged = stagNorm < max(num%eps_damage_atol, num%eps_damage_rtol*solnNorm) solution%stagConverged = stagNorm < max(num%eps_damage_atol, num%eps_damage_rtol*maxval(phi_current))
call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr)
phi_stagInc = phi_current phi_stagInc = phi_current

5
src/grid/grid_thermal_spectral.f90
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@ -162,7 +162,7 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
integer :: i, j, k, ce integer :: i, j, k, ce
type(tSolutionState) :: solution type(tSolutionState) :: solution
PetscInt :: devNull PetscInt :: devNull
PetscReal :: T_min, T_max, stagNorm, solnNorm PetscReal :: T_min, T_max, stagNorm
PetscErrorCode :: ierr PetscErrorCode :: ierr
SNESConvergedReason :: reason SNESConvergedReason :: reason
@ -184,9 +184,8 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
solution%iterationsNeeded = totalIter solution%iterationsNeeded = totalIter
end if end if
stagNorm = maxval(abs(T_current - T_stagInc)) stagNorm = maxval(abs(T_current - T_stagInc))
solnNorm = maxval(abs(T_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
solution%stagConverged = stagNorm < max(num%eps_thermal_atol, num%eps_thermal_rtol*solnNorm) solution%stagConverged = stagNorm < max(num%eps_thermal_atol, num%eps_thermal_rtol*maxval(T_current))
call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,ierr)
T_stagInc = T_current T_stagInc = T_current

55
src/grid/spectral_utilities.f90
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@ -28,15 +28,6 @@ module spectral_utilities
include 'fftw3-mpi.f03' include 'fftw3-mpi.f03'
!--------------------------------------------------------------------------------------------------
! field labels information
enum, bind(c); enumerator :: &
FIELD_UNDEFINED_ID, &
FIELD_MECH_ID, &
FIELD_THERMAL_ID, &
FIELD_DAMAGE_ID
end enum
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! grid related information information ! grid related information information
real(pReal), protected, public :: wgt !< weighting factor 1/Nelems real(pReal), protected, public :: wgt !< weighting factor 1/Nelems
@ -139,11 +130,7 @@ module spectral_utilities
utilities_calculateRate, & utilities_calculateRate, &
utilities_forwardField, & utilities_forwardField, &
utilities_updateCoords, & utilities_updateCoords, &
utilities_saveReferenceStiffness, & utilities_saveReferenceStiffness
FIELD_UNDEFINED_ID, &
FIELD_MECH_ID, &
FIELD_THERMAL_ID, &
FIELD_DAMAGE_ID
contains contains
@ -388,21 +375,24 @@ subroutine utilities_updateGamma(C)
gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
do k = grid3Offset+1, grid3Offset+grid3; do j = 1, grid(2); do i = 1, grid1Red do k = grid3Offset+1, grid3Offset+grid3; do j = 1, grid(2); do i = 1, grid1Red
if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
forall(l = 1:3, m = 1:3) & do concurrent (l = 1:3, m = 1:3)
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-grid3Offset))*xi1st(m,i,j,k-grid3Offset) xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-grid3Offset))*xi1st(m,i,j,k-grid3Offset)
forall(l = 1:3, m = 1:3) & end do
do concurrent(l = 1:3, m = 1:3)
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
end do
A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re
A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im
if (abs(math_det33(A(1:3,1:3))) > 1e-16) then if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
call math_invert(A_inv, err, A) call math_invert(A_inv, err, A)
temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
forall(l=1:3, m=1:3, n=1:3, o=1:3) & do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
gamma_hat(l,m,n,o,i,j,k-grid3Offset) = temp33_complex(l,n)* & gamma_hat(l,m,n,o,i,j,k-grid3Offset) = temp33_complex(l,n)* &
conjg(-xi1st(o,i,j,k-grid3Offset))*xi1st(m,i,j,k-grid3Offset) conjg(-xi1st(o,i,j,k-grid3Offset))*xi1st(m,i,j,k-grid3Offset)
endif end do
endif end if
enddo; enddo; enddo end if
end do; end do; end do
endif endif
end subroutine utilities_updateGamma end subroutine utilities_updateGamma
@ -505,32 +495,37 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
memoryEfficient: if (num%memory_efficient) then memoryEfficient: if (num%memory_efficient) then
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid1Red do k = 1, grid3; do j = 1, grid(2); do i = 1, grid1Red
if (any([i,j,k+grid3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 if (any([i,j,k+grid3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
forall(l = 1:3, m = 1:3) & do concurrent(l = 1:3, m = 1:3)
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k) xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
forall(l = 1:3, m = 1:3) & end do
do concurrent(l = 1:3, m = 1:3)
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
end do
A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re
A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im
if (abs(math_det33(A(1:3,1:3))) > 1e-16) then if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
call math_invert(A_inv, err, A) call math_invert(A_inv, err, A)
temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
forall(l=1:3, m=1:3, n=1:3, o=1:3) & do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
gamma_hat(l,m,n,o,1,1,1) = temp33_complex(l,n)*conjg(-xi1st(o,i,j,k))*xi1st(m,i,j,k) gamma_hat(l,m,n,o,1,1,1) = temp33_complex(l,n)*conjg(-xi1st(o,i,j,k))*xi1st(m,i,j,k)
end do
else else
gamma_hat(1:3,1:3,1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal) gamma_hat(1:3,1:3,1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal)
endif end if
forall(l = 1:3, m = 1:3) & do concurrent(l = 1:3, m = 1:3)
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k)) temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
end do
tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
endif end if
enddo; enddo; enddo end do; end do; end do
else memoryEfficient else memoryEfficient
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid1Red do k = 1, grid3; do j = 1, grid(2); do i = 1,grid1Red
forall(l = 1:3, m = 1:3) & do concurrent(l = 1:3, m = 1:3)
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k) * tensorField_fourier(1:3,1:3,i,j,k)) temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k) * tensorField_fourier(1:3,1:3,i,j,k))
end do
tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
enddo; enddo; enddo end do; end do; end do
endif memoryEfficient end if memoryEfficient
if (grid3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal) if (grid3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal)

4
src/lattice.f90
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@ -2070,7 +2070,7 @@ end function getlabels
!> @brief Equivalent Poisson's ratio (ν) !> @brief Equivalent Poisson's ratio (ν)
!> @details https://doi.org/10.1143/JPSJ.20.635 !> @details https://doi.org/10.1143/JPSJ.20.635
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_equivalent_nu(C,assumption) result(nu) pure function lattice_equivalent_nu(C,assumption) result(nu)
real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation) real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
character(len=5), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress) character(len=5), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress)
@ -2103,7 +2103,7 @@ end function lattice_equivalent_nu
!> @brief Equivalent shear modulus (μ) !> @brief Equivalent shear modulus (μ)
!> @details https://doi.org/10.1143/JPSJ.20.635 !> @details https://doi.org/10.1143/JPSJ.20.635
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function lattice_equivalent_mu(C,assumption) result(mu) pure function lattice_equivalent_mu(C,assumption) result(mu)
real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation) real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
character(len=5), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress) character(len=5), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress)

79
src/math.f90
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@ -512,7 +512,7 @@ end subroutine math_invert33
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Inversion of symmetriced 3x3x3x3 matrix !> @brief Inversion of symmetriced 3x3x3x3 matrix
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function math_invSym3333(A) pure function math_invSym3333(A)
real(pReal),dimension(3,3,3,3) :: math_invSym3333 real(pReal),dimension(3,3,3,3) :: math_invSym3333
@ -538,7 +538,7 @@ end function math_invSym3333
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief invert quadratic matrix of arbitrary dimension !> @brief invert quadratic matrix of arbitrary dimension
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine math_invert(InvA, error, A) pure subroutine math_invert(InvA, error, A)
real(pReal), dimension(:,:), intent(in) :: A real(pReal), dimension(:,:), intent(in) :: A
real(pReal), dimension(size(A,1),size(A,1)), intent(out) :: invA real(pReal), dimension(size(A,1),size(A,1)), intent(out) :: invA
@ -961,45 +961,42 @@ pure function math_3333toVoigt66(m3333)
end function math_3333toVoigt66 end function math_3333toVoigt66
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief draw a random sample from Gauss variable !> @brief Draw a sample from a normal distribution.
!> @details https://en.wikipedia.org/wiki/Box%E2%80%93Muller_transform
!> https://masuday.github.io/fortran_tutorial/random.html
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
real(pReal) function math_sampleGaussVar(mu, sigma, width) impure elemental subroutine math_normal(x,mu,sigma)
real(pReal), intent(in) :: mu, & !< mean real(pReal), intent(out) :: x
sigma !< standard deviation real(pReal), intent(in), optional :: mu, sigma
real(pReal), intent(in), optional :: width !< cut off as multiples of standard deviation
real(pReal), dimension(2) :: rnd ! random numbers real(pReal) :: sigma_, mu_
real(pReal) :: scatter, & ! normalized scatter around mean real(pReal), dimension(2) :: rnd
width_
if (abs(sigma) < tol_math_check) then
math_sampleGaussVar = mu if (present(mu)) then
mu_ = mu
else else
if (present(width)) then mu_ = 0.0_pReal
width_ = width end if
else
width_ = 3.0_pReal ! use +-3*sigma as default scatter if (present(sigma)) then
endif sigma_ = sigma
else
sigma_ = 1.0_pReal
end if
do
call random_number(rnd) call random_number(rnd)
scatter = width_ * (2.0_pReal * rnd(1) - 1.0_pReal) x = mu_ + sigma_ * sqrt(-2.0_pReal*log(1.0_pReal-rnd(1)))*cos(2.0_pReal*PI*(1.0_pReal - rnd(2)))
if (rnd(2) <= exp(-0.5_pReal * scatter**2)) exit ! test if scattered value is drawn
enddo
math_sampleGaussVar = scatter * sigma end subroutine math_normal
endif
end function math_sampleGaussVar
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief eigenvalues and eigenvectors of symmetric matrix !> @brief eigenvalues and eigenvectors of symmetric matrix
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine math_eigh(w,v,error,m) pure subroutine math_eigh(w,v,error,m)
real(pReal), dimension(:,:), intent(in) :: m !< quadratic matrix to compute eigenvectors and values of real(pReal), dimension(:,:), intent(in) :: m !< quadratic matrix to compute eigenvectors and values of
real(pReal), dimension(size(m,1)), intent(out) :: w !< eigenvalues real(pReal), dimension(size(m,1)), intent(out) :: w !< eigenvalues
@ -1024,7 +1021,7 @@ end subroutine math_eigh
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @details See http://arxiv.org/abs/physics/0610206 (DSYEVH3) !> @details See http://arxiv.org/abs/physics/0610206 (DSYEVH3)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine math_eigh33(w,v,m) pure subroutine math_eigh33(w,v,m)
real(pReal), dimension(3,3),intent(in) :: m !< 3x3 matrix to compute eigenvectors and values of real(pReal), dimension(3,3),intent(in) :: m !< 3x3 matrix to compute eigenvectors and values of
real(pReal), dimension(3), intent(out) :: w !< eigenvalues real(pReal), dimension(3), intent(out) :: w !< eigenvalues
@ -1117,7 +1114,7 @@ end function math_rotationalPart
!> @brief Eigenvalues of symmetric matrix !> @brief Eigenvalues of symmetric matrix
! will return NaN on error ! will return NaN on error
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function math_eigvalsh(m) pure function math_eigvalsh(m)
real(pReal), dimension(:,:), intent(in) :: m !< symmetric matrix to compute eigenvalues of real(pReal), dimension(:,:), intent(in) :: m !< symmetric matrix to compute eigenvalues of
real(pReal), dimension(size(m,1)) :: math_eigvalsh real(pReal), dimension(size(m,1)) :: math_eigvalsh
@ -1140,7 +1137,7 @@ end function math_eigvalsh
!> but apparently more stable solution and has general LAPACK powered version for arbritrary sized !> but apparently more stable solution and has general LAPACK powered version for arbritrary sized
!> matrices as fallback !> matrices as fallback
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function math_eigvalsh33(m) pure function math_eigvalsh33(m)
real(pReal), intent(in), dimension(3,3) :: m !< 3x3 symmetric matrix to compute eigenvalues of real(pReal), intent(in), dimension(3,3) :: m !< 3x3 symmetric matrix to compute eigenvalues of
real(pReal), dimension(3) :: math_eigvalsh33,I real(pReal), dimension(3) :: math_eigvalsh33,I
@ -1434,6 +1431,28 @@ subroutine selfTest
if (dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3)))) & if (dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3)))) &
error stop 'math_LeviCivita' error stop 'math_LeviCivita'
normal_distribution: block
integer, parameter :: N = 1000000
real(pReal), dimension(:), allocatable :: r
real(pReal) :: mu, sigma
allocate(r(N))
call random_number(mu)
call random_number(sigma)
sigma = 1.0_pReal + sigma*5.0_pReal
mu = (mu-0.5_pReal)*10_pReal
call math_normal(r,mu,sigma)
if (abs(mu -sum(r)/real(N,pReal))>5.0e-2_pReal) &
error stop 'math_normal(mu)'
mu = sum(r)/real(N,pReal)
if (abs(sigma**2 -1.0_pReal/real(N-1,pReal) * sum((r-mu)**2))/sigma > 5.0e-2_pReal) &
error stop 'math_normal(sigma)'
end block normal_distribution
end subroutine selfTest end subroutine selfTest
end module math end module math

2
src/phase.f90
View File

@ -155,7 +155,7 @@ module phase
real(pReal), dimension(3,3) :: P real(pReal), dimension(3,3) :: P
end function phase_P end function phase_P
module function thermal_T(ph,en) result(T) pure module function thermal_T(ph,en) result(T)
integer, intent(in) :: ph,en integer, intent(in) :: ph,en
real(pReal) :: T real(pReal) :: T
end function thermal_T end function thermal_T

44
src/phase_mechanical.f90
View File

@ -5,17 +5,17 @@ submodule(phase) mechanical
enum, bind(c); enumerator :: & enum, bind(c); enumerator :: &
PLASTICITY_UNDEFINED_ID, & PLASTIC_UNDEFINED_ID, &
PLASTICITY_NONE_ID, & PLASTIC_NONE_ID, &
PLASTICITY_ISOTROPIC_ID, & PLASTIC_ISOTROPIC_ID, &
PLASTICITY_PHENOPOWERLAW_ID, & PLASTIC_PHENOPOWERLAW_ID, &
PLASTICITY_KINEHARDENING_ID, & PLASTIC_KINEHARDENING_ID, &
PLASTICITY_DISLOTWIN_ID, & PLASTIC_DISLOTWIN_ID, &
PLASTICITY_DISLOTUNGSTEN_ID, & PLASTIC_DISLOTUNGSTEN_ID, &
PLASTICITY_NONLOCAL_ID, & PLASTIC_NONLOCAL_ID, &
KINEMATICS_UNDEFINED_ID, & EIGEN_UNDEFINED_ID, &
KINEMATICS_CLEAVAGE_OPENING_ID, & EIGEN_CLEAVAGE_OPENING_ID, &
KINEMATICS_THERMAL_EXPANSION_ID EIGEN_THERMAL_EXPANSION_ID
end enum end enum
type(tTensorContainer), dimension(:), allocatable :: & type(tTensorContainer), dimension(:), allocatable :: &
@ -37,7 +37,7 @@ submodule(phase) mechanical
phase_mechanical_S0 phase_mechanical_S0
integer(kind(PLASTICITY_undefined_ID)), dimension(:), allocatable :: & integer(kind(PLASTIC_undefined_ID)), dimension(:), allocatable :: &
phase_plasticity !< plasticity of each phase phase_plasticity !< plasticity of each phase
integer :: phase_plasticity_maxSizeDotState integer :: phase_plasticity_maxSizeDotState
@ -168,17 +168,17 @@ submodule(phase) mechanical
integer, intent(in) :: ph,en integer, intent(in) :: ph,en
end function plastic_dislotwin_homogenizedC end function plastic_dislotwin_homogenizedC
module function elastic_C66(ph,en) result(C66) pure module function elastic_C66(ph,en) result(C66)
real(pReal), dimension(6,6) :: C66 real(pReal), dimension(6,6) :: C66
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
end function elastic_C66 end function elastic_C66
module function elastic_mu(ph,en) result(mu) pure module function elastic_mu(ph,en) result(mu)
real(pReal) :: mu real(pReal) :: mu
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
end function elastic_mu end function elastic_mu
module function elastic_nu(ph,en) result(nu) pure module function elastic_nu(ph,en) result(nu)
real(pReal) :: nu real(pReal) :: nu
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
end function elastic_nu end function elastic_nu
@ -291,7 +291,7 @@ module subroutine mechanical_init(phases)
call elastic_init(phases) call elastic_init(phases)
allocate(plasticState(phases%length)) allocate(plasticState(phases%length))
allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID) allocate(phase_plasticity(phases%length),source = PLASTIC_UNDEFINED_ID)
call plastic_init() call plastic_init()
do ph = 1,phases%length do ph = 1,phases%length
plasticState(ph)%state0 = plasticState(ph)%state plasticState(ph)%state0 = plasticState(ph)%state
@ -340,22 +340,22 @@ module subroutine mechanical_results(group,ph)
select case(phase_plasticity(ph)) select case(phase_plasticity(ph))
case(PLASTICITY_ISOTROPIC_ID) case(PLASTIC_ISOTROPIC_ID)
call plastic_isotropic_results(ph,group//'mechanical/') call plastic_isotropic_results(ph,group//'mechanical/')
case(PLASTICITY_PHENOPOWERLAW_ID) case(PLASTIC_PHENOPOWERLAW_ID)
call plastic_phenopowerlaw_results(ph,group//'mechanical/') call plastic_phenopowerlaw_results(ph,group//'mechanical/')
case(PLASTICITY_KINEHARDENING_ID) case(PLASTIC_KINEHARDENING_ID)
call plastic_kinehardening_results(ph,group//'mechanical/') call plastic_kinehardening_results(ph,group//'mechanical/')
case(PLASTICITY_DISLOTWIN_ID) case(PLASTIC_DISLOTWIN_ID)
call plastic_dislotwin_results(ph,group//'mechanical/') call plastic_dislotwin_results(ph,group//'mechanical/')
case(PLASTICITY_DISLOTUNGSTEN_ID) case(PLASTIC_DISLOTUNGSTEN_ID)
call plastic_dislotungsten_results(ph,group//'mechanical/') call plastic_dislotungsten_results(ph,group//'mechanical/')
case(PLASTICITY_NONLOCAL_ID) case(PLASTIC_NONLOCAL_ID)
call plastic_nonlocal_results(ph,group//'mechanical/') call plastic_nonlocal_results(ph,group//'mechanical/')
end select end select

18
src/phase_mechanical_eigen.f90
View File

@ -3,9 +3,9 @@ submodule(phase:mechanical) eigen
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
Nmodels Nmodels
integer(kind(KINEMATICS_UNDEFINED_ID)), dimension(:,:), allocatable :: & integer(kind(EIGEN_UNDEFINED_ID)), dimension(:,:), allocatable :: &
model model
integer(kind(KINEMATICS_UNDEFINED_ID)), dimension(:), allocatable :: & integer(kind(EIGEN_UNDEFINED_ID)), dimension(:), allocatable :: &
model_damage model_damage
interface interface
@ -57,15 +57,15 @@ module subroutine eigen_init(phases)
Nmodels(ph) = kinematics%length Nmodels(ph) = kinematics%length
end do end do
allocate(model(maxval(Nmodels),phases%length), source = KINEMATICS_undefined_ID) allocate(model(maxval(Nmodels),phases%length), source = EIGEN_undefined_ID)
if (maxval(Nmodels) /= 0) then if (maxval(Nmodels) /= 0) then
where(thermalexpansion_init(maxval(Nmodels))) model = KINEMATICS_thermal_expansion_ID where(thermalexpansion_init(maxval(Nmodels))) model = EIGEN_thermal_expansion_ID
endif endif
allocate(model_damage(phases%length), source = KINEMATICS_UNDEFINED_ID) allocate(model_damage(phases%length), source = EIGEN_UNDEFINED_ID)
where(damage_anisobrittle_init()) model_damage = KINEMATICS_cleavage_opening_ID where(damage_anisobrittle_init()) model_damage = EIGEN_cleavage_opening_ID
end subroutine eigen_init end subroutine eigen_init
@ -173,7 +173,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_isotropic_ID) plasticType case (PLASTIC_isotropic_ID) plasticType
call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, S ,ph,en) call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, S ,ph,en)
Li = Li + my_Li Li = Li + my_Li
dLi_dS = dLi_dS + my_dLi_dS dLi_dS = dLi_dS + my_dLi_dS
@ -182,7 +182,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
KinematicsLoop: do k = 1, Nmodels(ph) KinematicsLoop: do k = 1, Nmodels(ph)
kinematicsType: select case (model(k,ph)) kinematicsType: select case (model(k,ph))
case (KINEMATICS_thermal_expansion_ID) kinematicsType case (EIGEN_thermal_expansion_ID) kinematicsType
call thermalexpansion_LiAndItsTangent(my_Li, my_dLi_dS, ph,en) call thermalexpansion_LiAndItsTangent(my_Li, my_dLi_dS, ph,en)
Li = Li + my_Li Li = Li + my_Li
dLi_dS = dLi_dS + my_dLi_dS dLi_dS = dLi_dS + my_dLi_dS
@ -191,7 +191,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
end do KinematicsLoop end do KinematicsLoop
select case (model_damage(ph)) select case (model_damage(ph))
case (KINEMATICS_cleavage_opening_ID) case (EIGEN_cleavage_opening_ID)
call damage_anisobrittle_LiAndItsTangent(my_Li, my_dLi_dS, S, ph, en) call damage_anisobrittle_LiAndItsTangent(my_Li, my_dLi_dS, S, ph, en)
Li = Li + my_Li Li = Li + my_Li
dLi_dS = dLi_dS + my_dLi_dS dLi_dS = dLi_dS + my_dLi_dS

8
src/phase_mechanical_elastic.f90
View File

@ -86,7 +86,7 @@ end subroutine elastic_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief return 6x6 elasticity tensor !> @brief return 6x6 elasticity tensor
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function elastic_C66(ph,en) result(C66) pure module function elastic_C66(ph,en) result(C66)
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
@ -140,7 +140,7 @@ end function elastic_C66
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief return shear modulus !> @brief return shear modulus
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function elastic_mu(ph,en) result(mu) pure module function elastic_mu(ph,en) result(mu)
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
@ -157,7 +157,7 @@ end function elastic_mu
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief return Poisson ratio !> @brief return Poisson ratio
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function elastic_nu(ph,en) result(nu) pure module function elastic_nu(ph,en) result(nu)
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
@ -223,7 +223,7 @@ module function phase_homogenizedC66(ph,en) result(C)
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_DISLOTWIN_ID) plasticType case (PLASTIC_DISLOTWIN_ID) plasticType
C = plastic_dislotwin_homogenizedC(ph,en) C = plastic_dislotwin_homogenizedC(ph,en)
case default plasticType case default plasticType
C = elastic_C66(ph,en) C = elastic_C66(ph,en)

78
src/phase_mechanical_plastic.f90
View File

@ -73,47 +73,37 @@ submodule(phase:mechanical) plastic
en en
end subroutine kinehardening_LpAndItsTangent end subroutine kinehardening_LpAndItsTangent
module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en) module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
real(pReal), dimension(3,3), intent(out) :: & real(pReal), dimension(3,3), intent(out) :: &
Lp Lp
real(pReal), dimension(3,3,3,3), intent(out) :: & real(pReal), dimension(3,3,3,3), intent(out) :: &
dLp_dMp dLp_dMp
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp Mp
real(pReal), intent(in) :: &
T
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
end subroutine dislotwin_LpAndItsTangent end subroutine dislotwin_LpAndItsTangent
pure module subroutine dislotungsten_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en) pure module subroutine dislotungsten_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
real(pReal), dimension(3,3), intent(out) :: & real(pReal), dimension(3,3), intent(out) :: &
Lp Lp
real(pReal), dimension(3,3,3,3), intent(out) :: & real(pReal), dimension(3,3,3,3), intent(out) :: &
dLp_dMp dLp_dMp
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp Mp
real(pReal), intent(in) :: &
T
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
end subroutine dislotungsten_LpAndItsTangent end subroutine dislotungsten_LpAndItsTangent
module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, & module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
Mp,Temperature,ph,en)
real(pReal), dimension(3,3), intent(out) :: & real(pReal), dimension(3,3), intent(out) :: &
Lp Lp
real(pReal), dimension(3,3,3,3), intent(out) :: & real(pReal), dimension(3,3,3,3), intent(out) :: &
dLp_dMp dLp_dMp
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
real(pReal), intent(in) :: &
Temperature
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
@ -224,15 +214,15 @@ module subroutine plastic_init
print'(/,1x,a)', '<<<+- phase:mechanical:plastic init -+>>>' print'(/,1x,a)', '<<<+- phase:mechanical:plastic init -+>>>'
where(plastic_none_init()) phase_plasticity = PLASTICITY_NONE_ID where(plastic_none_init()) phase_plasticity = PLASTIC_NONE_ID
where(plastic_isotropic_init()) phase_plasticity = PLASTICITY_ISOTROPIC_ID where(plastic_isotropic_init()) phase_plasticity = PLASTIC_ISOTROPIC_ID
where(plastic_phenopowerlaw_init()) phase_plasticity = PLASTICITY_PHENOPOWERLAW_ID where(plastic_phenopowerlaw_init()) phase_plasticity = PLASTIC_PHENOPOWERLAW_ID
where(plastic_kinehardening_init()) phase_plasticity = PLASTICITY_KINEHARDENING_ID where(plastic_kinehardening_init()) phase_plasticity = PLASTIC_KINEHARDENING_ID
where(plastic_dislotwin_init()) phase_plasticity = PLASTICITY_DISLOTWIN_ID where(plastic_dislotwin_init()) phase_plasticity = PLASTIC_DISLOTWIN_ID
where(plastic_dislotungsten_init()) phase_plasticity = PLASTICITY_DISLOTUNGSTEN_ID where(plastic_dislotungsten_init()) phase_plasticity = PLASTIC_DISLOTUNGSTEN_ID
where(plastic_nonlocal_init()) phase_plasticity = PLASTICITY_NONLOCAL_ID where(plastic_nonlocal_init()) phase_plasticity = PLASTIC_NONLOCAL_ID
if (any(phase_plasticity == PLASTICITY_undefined_ID)) call IO_error(201) if (any(phase_plasticity == PLASTIC_undefined_ID)) call IO_error(201)
end subroutine plastic_init end subroutine plastic_init
@ -262,7 +252,7 @@ module subroutine plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
i, j i, j
if (phase_plasticity(ph) == PLASTICITY_NONE_ID) then if (phase_plasticity(ph) == PLASTIC_NONE_ID) then
Lp = 0.0_pReal Lp = 0.0_pReal
dLp_dFi = 0.0_pReal dLp_dFi = 0.0_pReal
dLp_dS = 0.0_pReal dLp_dS = 0.0_pReal
@ -272,23 +262,23 @@ module subroutine plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_ISOTROPIC_ID) plasticType case (PLASTIC_ISOTROPIC_ID) plasticType
call isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en) call isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticType case (PLASTIC_PHENOPOWERLAW_ID) plasticType
call phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en) call phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_KINEHARDENING_ID) plasticType case (PLASTIC_KINEHARDENING_ID) plasticType
call kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en) call kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType case (PLASTIC_NONLOCAL_ID) plasticType
call nonlocal_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en) call nonlocal_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_DISLOTWIN_ID) plasticType case (PLASTIC_DISLOTWIN_ID) plasticType
call dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en) call dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_DISLOTUNGSTEN_ID) plasticType case (PLASTIC_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en) call dislotungsten_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
end select plasticType end select plasticType
@ -321,28 +311,28 @@ module function plastic_dotState(subdt,co,ip,el,ph,en) result(broken)
logical :: broken logical :: broken
if (phase_plasticity(ph) /= PLASTICITY_NONE_ID) then if (phase_plasticity(ph) /= PLASTIC_NONE_ID) then
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),& Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),phase_mechanical_S(ph)%data(1:3,1:3,en)) phase_mechanical_Fi(ph)%data(1:3,1:3,en)),phase_mechanical_S(ph)%data(1:3,1:3,en))
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_ISOTROPIC_ID) plasticType case (PLASTIC_ISOTROPIC_ID) plasticType
call isotropic_dotState(Mp,ph,en) call isotropic_dotState(Mp,ph,en)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticType case (PLASTIC_PHENOPOWERLAW_ID) plasticType
call phenopowerlaw_dotState(Mp,ph,en) call phenopowerlaw_dotState(Mp,ph,en)
case (PLASTICITY_KINEHARDENING_ID) plasticType case (PLASTIC_KINEHARDENING_ID) plasticType
call plastic_kinehardening_dotState(Mp,ph,en) call plastic_kinehardening_dotState(Mp,ph,en)
case (PLASTICITY_DISLOTWIN_ID) plasticType case (PLASTIC_DISLOTWIN_ID) plasticType
call dislotwin_dotState(Mp,thermal_T(ph,en),ph,en) call dislotwin_dotState(Mp,thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTUNGSTEN_ID) plasticType case (PLASTIC_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_dotState(Mp,thermal_T(ph,en),ph,en) call dislotungsten_dotState(Mp,thermal_T(ph,en),ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType case (PLASTIC_NONLOCAL_ID) plasticType
call nonlocal_dotState(Mp,thermal_T(ph,en),subdt,ph,en,ip,el) call nonlocal_dotState(Mp,thermal_T(ph,en),subdt,ph,en,ip,el)
end select plasticType end select plasticType
end if end if
@ -372,13 +362,13 @@ module subroutine plastic_dependentState(co, ip, el)
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_DISLOTWIN_ID) plasticType case (PLASTIC_DISLOTWIN_ID) plasticType
call dislotwin_dependentState(thermal_T(ph,en),ph,en) call dislotwin_dependentState(thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTUNGSTEN_ID) plasticType case (PLASTIC_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_dependentState(ph,en) call dislotungsten_dependentState(ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType case (PLASTIC_NONLOCAL_ID) plasticType
call nonlocal_dependentState(ph,en,ip,el) call nonlocal_dependentState(ph,en,ip,el)
end select plasticType end select plasticType
@ -406,7 +396,7 @@ module function plastic_deltaState(ph, en) result(broken)
broken = .false. broken = .false.
select case (phase_plasticity(ph)) select case (phase_plasticity(ph))
case (PLASTICITY_NONLOCAL_ID,PLASTICITY_KINEHARDENING_ID) case (PLASTIC_NONLOCAL_ID,PLASTIC_KINEHARDENING_ID)
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),& Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),& phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
@ -414,10 +404,10 @@ module function plastic_deltaState(ph, en) result(broken)
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_KINEHARDENING_ID) plasticType case (PLASTIC_KINEHARDENING_ID) plasticType
call plastic_kinehardening_deltaState(Mp,ph,en) call plastic_kinehardening_deltaState(Mp,ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType case (PLASTIC_NONLOCAL_ID) plasticType
call plastic_nonlocal_deltaState(Mp,ph,en) call plastic_nonlocal_deltaState(Mp,ph,en)
end select plasticType end select plasticType

8
src/phase_mechanical_plastic_dislotungsten.f90
View File

@ -257,27 +257,27 @@ end function plastic_dislotungsten_init
!> @brief Calculate plastic velocity gradient and its tangent. !> @brief Calculate plastic velocity gradient and its tangent.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure module subroutine dislotungsten_LpAndItsTangent(Lp,dLp_dMp, & pure module subroutine dislotungsten_LpAndItsTangent(Lp,dLp_dMp, &
Mp,T,ph,en) Mp,ph,en)
real(pReal), dimension(3,3), intent(out) :: & real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient Lp !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: & real(pReal), dimension(3,3,3,3), intent(out) :: &
dLp_dMp !< derivative of Lp with respect to the Mandel stress dLp_dMp !< derivative of Lp with respect to the Mandel stress
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
real(pReal), intent(in) :: &
T !< temperature
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
integer :: & integer :: &
i,k,l,m,n i,k,l,m,n
real(pReal) :: &
T !< temperature
real(pReal), dimension(param(ph)%sum_N_sl) :: & real(pReal), dimension(param(ph)%sum_N_sl) :: &
dot_gamma_pos,dot_gamma_neg, & dot_gamma_pos,dot_gamma_neg, &
ddot_gamma_dtau_pos,ddot_gamma_dtau_neg ddot_gamma_dtau_pos,ddot_gamma_dtau_neg
T = thermal_T(ph,en)
Lp = 0.0_pReal Lp = 0.0_pReal
dLp_dMp = 0.0_pReal dLp_dMp = 0.0_pReal

38
src/phase_mechanical_plastic_dislotwin.f90
View File

@ -476,18 +476,18 @@ module function plastic_dislotwin_homogenizedC(ph,en) result(homogenizedC)
C66_tw, & C66_tw, &
C66_tr C66_tr
integer :: i integer :: i
real(pReal) :: f_unrotated real(pReal) :: f_matrix
C = elastic_C66(ph,en) C = elastic_C66(ph,en)
associate(prm => param(ph), stt => state(ph)) associate(prm => param(ph), stt => state(ph))
f_unrotated = 1.0_pReal & f_matrix = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,en)) & - sum(stt%f_tw(1:prm%sum_N_tw,en)) &
- sum(stt%f_tr(1:prm%sum_N_tr,en)) - sum(stt%f_tr(1:prm%sum_N_tr,en))
homogenizedC = f_unrotated * C homogenizedC = f_matrix * C
twinActive: if (prm%sum_N_tw > 0) then twinActive: if (prm%sum_N_tw > 0) then
C66_tw = lattice_C66_twin(prm%N_tw,C,phase_lattice(ph),phase_cOverA(ph)) C66_tw = lattice_C66_twin(prm%N_tw,C,phase_lattice(ph),phase_cOverA(ph))
@ -513,20 +513,20 @@ end function plastic_dislotwin_homogenizedC
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Calculate plastic velocity gradient and its tangent. !> @brief Calculate plastic velocity gradient and its tangent.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en) module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
real(pReal), dimension(3,3), intent(out) :: Lp real(pReal), dimension(3,3), intent(out) :: Lp
real(pReal), dimension(3,3,3,3), intent(out) :: dLp_dMp real(pReal), dimension(3,3,3,3), intent(out) :: dLp_dMp
real(pReal), dimension(3,3), intent(in) :: Mp real(pReal), dimension(3,3), intent(in) :: Mp
integer, intent(in) :: ph,en integer, intent(in) :: ph,en
real(pReal), intent(in) :: T
integer :: i,k,l,m,n integer :: i,k,l,m,n
real(pReal) :: & real(pReal) :: &
f_unrotated,StressRatio_p,& f_matrix,StressRatio_p,&
E_kB_T, & E_kB_T, &
ddot_gamma_dtau, & ddot_gamma_dtau, &
tau tau, &
T
real(pReal), dimension(param(ph)%sum_N_sl) :: & real(pReal), dimension(param(ph)%sum_N_sl) :: &
dot_gamma_sl,ddot_gamma_dtau_sl dot_gamma_sl,ddot_gamma_dtau_sl
real(pReal), dimension(param(ph)%sum_N_tw) :: & real(pReal), dimension(param(ph)%sum_N_tw) :: &
@ -556,15 +556,17 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
0, 1, 1 & 0, 1, 1 &
],pReal),[ 3,6]) ],pReal),[ 3,6])
associate(prm => param(ph), stt => state(ph))
f_unrotated = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,en)) &
- sum(stt%f_tr(1:prm%sum_N_tr,en))
T = thermal_T(ph,en)
Lp = 0.0_pReal Lp = 0.0_pReal
dLp_dMp = 0.0_pReal dLp_dMp = 0.0_pReal
associate(prm => param(ph), stt => state(ph))
f_matrix = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,en)) &
- sum(stt%f_tr(1:prm%sum_N_tr,en))
call kinetics_sl(Mp,T,ph,en,dot_gamma_sl,ddot_gamma_dtau_sl) call kinetics_sl(Mp,T,ph,en,dot_gamma_sl,ddot_gamma_dtau_sl)
slipContribution: do i = 1, prm%sum_N_sl slipContribution: do i = 1, prm%sum_N_sl
Lp = Lp + dot_gamma_sl(i)*prm%P_sl(1:3,1:3,i) Lp = Lp + dot_gamma_sl(i)*prm%P_sl(1:3,1:3,i)
@ -589,8 +591,8 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
+ ddot_gamma_dtau_tr(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i) + ddot_gamma_dtau_tr(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i)
end do transContibution end do transContibution
Lp = Lp * f_unrotated Lp = Lp * f_matrix
dLp_dMp = dLp_dMp * f_unrotated dLp_dMp = dLp_dMp * f_matrix
shearBandingContribution: if (dNeq0(prm%v_sb)) then shearBandingContribution: if (dNeq0(prm%v_sb)) then
@ -638,7 +640,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
integer :: i integer :: i
real(pReal) :: & real(pReal) :: &
f_unrotated, & f_matrix, &
d_hat, & d_hat, &
v_cl, & !< climb velocity v_cl, & !< climb velocity
tau, & tau, &
@ -661,7 +663,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
mu = elastic_mu(ph,en) mu = elastic_mu(ph,en)
nu = elastic_nu(ph,en) nu = elastic_nu(ph,en)
f_unrotated = 1.0_pReal & f_matrix = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,en)) & - sum(stt%f_tw(1:prm%sum_N_tw,en)) &
- sum(stt%f_tr(1:prm%sum_N_tr,en)) - sum(stt%f_tr(1:prm%sum_N_tr,en))
@ -709,10 +711,10 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
- dot_rho_dip_climb - dot_rho_dip_climb
call kinetics_tw(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tw) call kinetics_tw(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tw)
dot%f_tw(:,en) = f_unrotated*dot_gamma_tw/prm%gamma_char dot%f_tw(:,en) = f_matrix*dot_gamma_tw/prm%gamma_char
call kinetics_tr(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tr) call kinetics_tr(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tr)
dot%f_tr(:,en) = f_unrotated*dot_gamma_tr dot%f_tr(:,en) = f_matrix*dot_gamma_tr
end associate end associate

2
src/phase_mechanical_plastic_kinehardening.f90
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@ -86,6 +86,8 @@ module function plastic_kinehardening_init() result(myPlasticity)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:kinehardening init -+>>>' print'(/,1x,a)', '<<<+- phase:mechanical:plastic:kinehardening init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT) print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', 'J.A. Wollmershauser et al., International Journal of Fatigue 36:181–193, 2012'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijfatigue.2011.07.008'
phases => config_material%get('phase') phases => config_material%get('phase')
allocate(param(phases%length)) allocate(param(phases%length))

42
src/phase_mechanical_plastic_nonlocal.f90
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@ -741,7 +741,7 @@ end subroutine nonlocal_dependentState
!> @brief calculates plastic velocity gradient and its tangent !> @brief calculates plastic velocity gradient and its tangent
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, & module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
Mp,Temperature,ph,en) Mp,ph,en)
real(pReal), dimension(3,3), intent(out) :: & real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient Lp !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: & real(pReal), dimension(3,3,3,3), intent(out) :: &
@ -749,9 +749,6 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en en
real(pReal), intent(in) :: &
Temperature !< temperature
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp Mp
!< derivative of Lp with respect to Mp !< derivative of Lp with respect to Mp
@ -771,6 +768,13 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
real(pReal), dimension(param(ph)%sum_N_sl) :: & real(pReal), dimension(param(ph)%sum_N_sl) :: &
tau, & !< resolved shear stress including backstress terms tau, & !< resolved shear stress including backstress terms
dot_gamma !< shear rate dot_gamma !< shear rate
real(pReal) :: &
Temperature !< temperature
Temperature = thermal_T(ph,en)
Lp = 0.0_pReal
dLp_dMp = 0.0_pReal
associate(prm => param(ph),dst=>dependentState(ph),stt=>state(ph)) associate(prm => param(ph),dst=>dependentState(ph),stt=>state(ph))
@ -820,8 +824,6 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
dot_gamma = sum(rhoSgl(:,1:4) * v, 2) * prm%b_sl dot_gamma = sum(rhoSgl(:,1:4) * v, 2) * prm%b_sl
Lp = 0.0_pReal
dLp_dMp = 0.0_pReal
do s = 1,prm%sum_N_sl do s = 1,prm%sum_N_sl
Lp = Lp + dot_gamma(s) * prm%P_sl(1:3,1:3,s) Lp = Lp + dot_gamma(s) * prm%P_sl(1:3,1:3,s)
forall (i=1:3,j=1:3,k=1:3,l=1:3) & forall (i=1:3,j=1:3,k=1:3,l=1:3) &
@ -871,6 +873,7 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en)
dUpperOld, & ! old maximum stable dipole distance for edges and screws dUpperOld, & ! old maximum stable dipole distance for edges and screws
deltaDUpper ! change in maximum stable dipole distance for edges and screws deltaDUpper ! change in maximum stable dipole distance for edges and screws
associate(prm => param(ph),dst => dependentState(ph),del => deltaState(ph)) associate(prm => param(ph),dst => dependentState(ph),del => deltaState(ph))
mu = elastic_mu(ph,en) mu = elastic_mu(ph,en)
@ -1277,7 +1280,7 @@ function rhoDotFlux(timestep,ph,en,ip,el)
!* The entering flux from my neighbor will be distributed on my slip systems according to the !* The entering flux from my neighbor will be distributed on my slip systems according to the
!* compatibility !* compatibility
if (neighbor_n > 0) then if (neighbor_n > 0) then
if (phase_plasticity(material_phaseAt(1,neighbor_el)) == PLASTICITY_NONLOCAL_ID .and. & if (phase_plasticity(material_phaseAt(1,neighbor_el)) == PLASTIC_NONLOCAL_ID .and. &
any(compatibility(:,:,:,n,ip,el) > 0.0_pReal)) then any(compatibility(:,:,:,n,ip,el) > 0.0_pReal)) then
forall (s = 1:ns, t = 1:4) forall (s = 1:ns, t = 1:4)
@ -1323,7 +1326,7 @@ function rhoDotFlux(timestep,ph,en,ip,el)
!* In case of reduced transmissivity, part of the leaving flux is stored as dead dislocation density. !* In case of reduced transmissivity, part of the leaving flux is stored as dead dislocation density.
!* That means for an interface of zero transmissivity the leaving flux is fully converted to dead dislocations. !* That means for an interface of zero transmissivity the leaving flux is fully converted to dead dislocations.
if (opposite_n > 0) then if (opposite_n > 0) then
if (phase_plasticity(material_phaseAt(1,opposite_el)) == PLASTICITY_NONLOCAL_ID) then if (phase_plasticity(material_phaseAt(1,opposite_el)) == PLASTIC_NONLOCAL_ID) then
normal_me2neighbor_defConf = math_det33(Favg) & normal_me2neighbor_defConf = math_det33(Favg) &
* matmul(math_inv33(transpose(Favg)),IPareaNormal(1:3,n,ip,el)) ! normal of the interface in (average) deformed configuration (pointing en => neighbor) * matmul(math_inv33(transpose(Favg)),IPareaNormal(1:3,n,ip,el)) ! normal of the interface in (average) deformed configuration (pointing en => neighbor)
@ -1394,6 +1397,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
belowThreshold belowThreshold
type(rotation) :: mis type(rotation) :: mis
associate(prm => param(ph)) associate(prm => param(ph))
ns = prm%sum_N_sl ns = prm%sum_N_sl
@ -1592,21 +1596,15 @@ subroutine stateInit(ini,phase,Nentries)
stt%rhoSglMobile(s,e) = densityBinning stt%rhoSglMobile(s,e) = densityBinning
end do end do
else ! homogeneous distribution with noise else ! homogeneous distribution with noise
do e = 1, Nentries
do f = 1,size(ini%N_sl,1) do f = 1,size(ini%N_sl,1)
from = 1 + sum(ini%N_sl(1:f-1)) from = 1 + sum(ini%N_sl(1:f-1))
upto = sum(ini%N_sl(1:f)) upto = sum(ini%N_sl(1:f))
do s = from,upto call math_normal(stt%rho_sgl_mob_edg_pos(from:upto,:),ini%rho_u_ed_pos_0(f),ini%sigma_rho_u)
noise = [math_sampleGaussVar(0.0_pReal, ini%sigma_rho_u), & call math_normal(stt%rho_sgl_mob_edg_neg(from:upto,:),ini%rho_u_ed_neg_0(f),ini%sigma_rho_u)
math_sampleGaussVar(0.0_pReal, ini%sigma_rho_u)] call math_normal(stt%rho_sgl_mob_scr_pos(from:upto,:),ini%rho_u_sc_pos_0(f),ini%sigma_rho_u)
stt%rho_sgl_mob_edg_pos(s,e) = ini%rho_u_ed_pos_0(f) + noise(1) call math_normal(stt%rho_sgl_mob_scr_neg(from:upto,:),ini%rho_u_sc_neg_0(f),ini%sigma_rho_u)
stt%rho_sgl_mob_edg_neg(s,e) = ini%rho_u_ed_neg_0(f) + noise(1) stt%rho_dip_edg(from:upto,:) = ini%rho_d_ed_0(f)
stt%rho_sgl_mob_scr_pos(s,e) = ini%rho_u_sc_pos_0(f) + noise(2) stt%rho_dip_scr(from:upto,:) = ini%rho_d_sc_0(f)
stt%rho_sgl_mob_scr_neg(s,e) = ini%rho_u_sc_neg_0(f) + noise(2)
end do
stt%rho_dip_edg(from:upto,e) = ini%rho_d_ed_0(f)
stt%rho_dip_scr(from:upto,e) = ini%rho_d_sc_0(f)
end do
end do end do
end if end if
@ -1652,11 +1650,13 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T,
criticalStress_P, & !< maximum obstacle strength criticalStress_P, & !< maximum obstacle strength
criticalStress_S !< maximum obstacle strength criticalStress_S !< maximum obstacle strength
associate(prm => param(ph))
v = 0.0_pReal v = 0.0_pReal
dv_dtau = 0.0_pReal dv_dtau = 0.0_pReal
dv_dtauNS = 0.0_pReal dv_dtauNS = 0.0_pReal
associate(prm => param(ph))
do s = 1,prm%sum_N_sl do s = 1,prm%sum_N_sl
if (abs(tau(s)) > tauThreshold(s)) then if (abs(tau(s)) > tauThreshold(s)) then

2
src/phase_thermal.f90
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@ -271,7 +271,7 @@ end subroutine thermal_forward
!---------------------------------------------------------------------------------------------- !----------------------------------------------------------------------------------------------
!< @brief Get temperature (for use by non-thermal physics) !< @brief Get temperature (for use by non-thermal physics)
!---------------------------------------------------------------------------------------------- !----------------------------------------------------------------------------------------------
module function thermal_T(ph,en) result(T) pure module function thermal_T(ph,en) result(T)
integer, intent(in) :: ph, en integer, intent(in) :: ph, en
real(pReal) :: T real(pReal) :: T