Merge branch 'development' into structure-improvements

.gitlab-ci.yml

@@ -233,7 +233,8 @@ update_revision:
     - cd $(mktemp -d)
     - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
     - git pull
-    - export VERSION=$(git describe ${CI_COMMIT_SHA})
+    - VERSION=$(git describe ${CI_COMMIT_SHA})
+    - export VERSION="${VERSION:1}"
     - echo ${VERSION} > python/damask/VERSION
     - >
        git diff-index --quiet HEAD ||

python/damask/VERSION

@@ -1 +1 @@
-v3.0.0-alpha6-249-gd2cf972b2
+3.0.0-alpha6-258-gea7c8ef23

python/setup.cfg

@@ -0,0 +1,30 @@
+[metadata]
+name = damask
+version = file: damask/VERSION
+author = The DAMASK team
+author_email = damask@mpie.de
+url = https://damask.mpie.de
+description = DAMASK processing tools
+long_description = Pre- and post-processing tools for DAMASK
+license: AGPL3
+classifiers =
+    Intended Audience :: Science/Research
+    Topic :: Scientific/Engineering
+    Programming Language :: Python :: 3
+    License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)
+    Operating System :: OS Independent
+
+[options]
+packages = damask
+include_package_data = true
+python_requires = >= 3.8
+install_requires =
+    importlib-metadata; python_version<"3.8"
+    pandas; python_version<="0.24"                                                                  # requires numpy
+    numpy; python_version<="1.17"                                                                   # needed for default_rng
+    scipy; python_version<="1.2"
+    h5py; python_version<="2.9"                                                                     # requires numpy
+    vtk; python_version<="8.1"
+    matplotlib; python_version<="3.0"                                                               # requires numpy, pillow
+    pyyaml; python_version<="3.12"
+setup_requires = setuptools

python/setup.py

@@ -1,36 +0,0 @@
-import setuptools
-from pathlib import Path
-import re
-
-# https://www.python.org/dev/peps/pep-0440
-with open(Path(__file__).parent/'damask/VERSION') as f:
-    version = re.sub(r'(-([^-]*)).*$',r'.\2',re.sub(r'^v(\d+\.\d+(\.\d+)?)',r'\1',f.readline().strip()))
-
-setuptools.setup(
-    name='damask',
-    version=version,
-    author='The DAMASK team',
-    author_email='damask@mpie.de',
-    description='DAMASK processing tools',
-    long_description='Pre- and post-processing tools for DAMASK',
-    url='https://damask.mpie.de',
-    packages=setuptools.find_packages(),
-    include_package_data=True,
-    python_requires = '>=3.8',
-    install_requires = [
-        'pandas>=0.24',                                                                             # requires numpy
-        'numpy>=1.17',                                                                              # needed for default_rng
-        'scipy>=1.2',
-        'h5py>=2.9',                                                                                # requires numpy
-        'vtk>=8.1',
-        'matplotlib>=3.0',                                                                          # requires numpy, pillow
-        'pyyaml>=3.12'
-    ],
-    classifiers = [
-        'Intended Audience :: Science/Research',
-        'Topic :: Scientific/Engineering',
-        'Programming Language :: Python :: 3',
-        'License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)',
-        'Operating System :: OS Independent',
-    ],
-)

src/CLI.f90

@@ -3,17 +3,13 @@
 !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief    Interfacing between the PETSc-based solvers and the material subroutines provided
+!> @brief Parse command line interface for PETSc-based solvers
-!!           by DAMASK
-!> @details  Interfacing between the PETSc-based solvers and the material subroutines provided
-!>           by DAMASK. Interpreting the command line arguments to get load case, geometry file,
-!>           and working directory.
 !--------------------------------------------------------------------------------------------------
 #define PETSC_MAJOR 3
 #define PETSC_MINOR_MIN 12
 #define PETSC_MINOR_MAX 17
 
-module DAMASK_interface
+module CLI
   use, intrinsic :: ISO_fortran_env
 
   use PETScSys
@@ -24,22 +20,15 @@ module DAMASK_interface
 
   implicit none
   private
-  logical,          volatile,    public, protected :: &
-    interface_SIGTERM, &                                                                            !< termination signal
-    interface_SIGUSR1, &                                                                            !< 1. user-defined signal
-    interface_SIGUSR2                                                                               !< 2. user-defined signal
   integer,                       public, protected :: &
-    interface_restartInc = 0                                                                        !< Increment at which calculation starts
+    CLI_restartInc = 0                                                                              !< Increment at which calculation starts
   character(len=:), allocatable, public, protected :: &
-    interface_geomFile, &                                                                           !< parameter given for geometry file
+    CLI_geomFile, &                                                                                 !< parameter given for geometry file
-    interface_loadFile                                                                              !< parameter given for load case file
+    CLI_loadFile                                                                                    !< parameter given for load case file
 
   public :: &
     getSolverJobName, &
-    DAMASK_interface_init, &
+    CLI_init
-    interface_setSIGTERM, &
-    interface_setSIGUSR1, &
-    interface_setSIGUSR2
 
 contains
 
@@ -47,7 +36,7 @@ contains
 !> @brief initializes the solver by interpreting the command line arguments. Also writes
 !! information on computation to screen
 !--------------------------------------------------------------------------------------------------
-subroutine DAMASK_interface_init
+subroutine CLI_init
 #include <petsc/finclude/petscsys.h>
 
 #if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR<PETSC_MINOR_MIN || PETSC_VERSION_MINOR>PETSC_MINOR_MAX
@@ -71,7 +60,7 @@ subroutine DAMASK_interface_init
     quit
 
 
-  print'(/,1x,a)', '<<<+-  DAMASK_interface init  -+>>>'
+  print'(/,1x,a)', '<<<+-  CLI init  -+>>>'
 
  ! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203
 #ifdef DEBUG
@@ -163,8 +152,8 @@ subroutine DAMASK_interface_init
         call get_command_argument(i+1,workingDirArg,status=err)
       case ('-r', '--rs', '--restart')
         call get_command_argument(i+1,arg,status=err)
-        read(arg,*,iostat=stat) interface_restartInc
+        read(arg,*,iostat=stat) CLI_restartInc
-        if (interface_restartInc < 0 .or. stat /=0) then
+        if (CLI_restartInc < 0 .or. stat /=0) then
           print'(/,a)', ' ERROR: Could not parse restart increment: '//trim(arg)
           call quit(1)
         endif
@@ -178,8 +167,8 @@ subroutine DAMASK_interface_init
   endif
 
   if (len_trim(workingDirArg) > 0) call setWorkingDirectory(trim(workingDirArg))
-  interface_geomFile = getGeometryFile(geometryArg)
+  CLI_geomFile = getGeometryFile(geometryArg)
-  interface_loadFile = getLoadCaseFile(loadCaseArg)
+  CLI_loadFile = getLoadCaseFile(loadCaseArg)
 
   call get_command(commandLine)
   print'(/,a)',      ' Host name: '//getHostName()
@@ -191,20 +180,13 @@ subroutine DAMASK_interface_init
   print'(a)',        ' Geometry argument:      '//trim(geometryArg)
   print'(a)',        ' Load case argument:     '//trim(loadcaseArg)
   print'(/,a)',      ' Working directory:      '//getCWD()
-  print'(a)',        ' Geometry file:          '//interface_geomFile
+  print'(a)',        ' Geometry file:          '//CLI_geomFile
-  print'(a)',        ' Load case file:         '//interface_loadFile
+  print'(a)',        ' Load case file:         '//CLI_loadFile
   print'(a)',        ' Solver job name:        '//getSolverJobName()
-  if (interface_restartInc > 0) &
+  if (CLI_restartInc > 0) &
-    print'(a,i6.6)', ' Restart from increment: ', interface_restartInc
+    print'(a,i6.6)', ' Restart from increment: ', CLI_restartInc
 
-  call signalterm_c(c_funloc(catchSIGTERM))
+end subroutine CLI_init
-  call signalusr1_c(c_funloc(catchSIGUSR1))
-  call signalusr2_c(c_funloc(catchSIGUSR2))
-  call interface_setSIGTERM(.false.)
-  call interface_setSIGUSR1(.false.)
-  call interface_setSIGUSR2(.false.)
-
-end subroutine DAMASK_interface_init
 
 
 !--------------------------------------------------------------------------------------------------
@@ -243,15 +225,15 @@ function getSolverJobName()
   character(len=:), allocatable :: getSolverJobName
   integer :: posExt,posSep
 
-  posExt = scan(interface_geomFile,'.',back=.true.)
+  posExt = scan(CLI_geomFile,'.',back=.true.)
-  posSep = scan(interface_geomFile,'/',back=.true.)
+  posSep = scan(CLI_geomFile,'/',back=.true.)
 
-  getSolverJobName = interface_geomFile(posSep+1:posExt-1)
+  getSolverJobName = CLI_geomFile(posSep+1:posExt-1)
 
-  posExt = scan(interface_loadFile,'.',back=.true.)
+  posExt = scan(CLI_loadFile,'.',back=.true.)
-  posSep = scan(interface_loadFile,'/',back=.true.)
+  posSep = scan(CLI_loadFile,'/',back=.true.)
 
-  getSolverJobName = getSolverJobName//'_'//interface_loadFile(posSep+1:posExt-1)
+  getSolverJobName = getSolverJobName//'_'//CLI_loadFile(posSep+1:posExt-1)
 
 end function getSolverJobName
 
@@ -376,92 +358,4 @@ function makeRelativePath(a,b)
 
 end function makeRelativePath
 
-
+end module CLI
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGTERM to .true.
-!> @details This function can be registered to catch signals send to the executable.
-!--------------------------------------------------------------------------------------------------
-subroutine catchSIGTERM(signal) bind(C)
-
-  integer(C_INT), value :: signal
-
-
-  print'(a,i0)', ' received signal ',signal
-  call interface_setSIGTERM(.true.)
-
-end subroutine catchSIGTERM
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR1 to .true.
-!> @details This function can be registered to catch signals send to the executable.
-!--------------------------------------------------------------------------------------------------
-subroutine catchSIGUSR1(signal) bind(C)
-
-  integer(C_INT), value :: signal
-
-
-  print'(a,i0)', ' received signal ',signal
-  call interface_setSIGUSR1(.true.)
-
-end subroutine catchSIGUSR1
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR2 to .true.
-!> @details This function can be registered to catch signals send to the executable.
-!--------------------------------------------------------------------------------------------------
-subroutine catchSIGUSR2(signal) bind(C)
-
-  integer(C_INT), value :: signal
-
-
-  print'(a,i0,a)', ' received signal ',signal
-  call interface_setSIGUSR2(.true.)
-
-end subroutine catchSIGUSR2
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGTERM.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGTERM(state)
-
-  logical, intent(in) :: state
-
-
-  interface_SIGTERM = state
-  print*, 'set SIGTERM to',state
-
-end subroutine interface_setSIGTERM
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGUSR1(state)
-
-  logical, intent(in) :: state
-
-
-  interface_SIGUSR1 = state
-  print*, 'set SIGUSR1 to',state
-
-end subroutine interface_setSIGUSR1
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR2.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGUSR2(state)
-
-  logical, intent(in) :: state
-
-
-  interface_SIGUSR2 = state
-  print*, 'set SIGUSR2 to',state
-
-end subroutine interface_setSIGUSR2
-
-
-end module

src/config.f90

@@ -1,8 +1,6 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief Reads in the material, numerics & debug configuration from their respective file
+!> @brief Read in the configuration of material, numerics, and debug from their respective file
-!> @details Reads the material configuration file, where solverJobName.yaml takes
-!! precedence over material.yaml.
 !--------------------------------------------------------------------------------------------------
 module config
   use IO
@@ -28,19 +26,19 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Real *.yaml configuration files.
 !--------------------------------------------------------------------------------------------------
-subroutine config_init
+subroutine config_init()
 
   print'(/,1x,a)', '<<<+-  config init  -+>>>'; flush(IO_STDOUT)
 
-  call parse_material
+  call parse_material()
-  call parse_numerics
+  call parse_numerics()
-  call parse_debug
+  call parse_debug()
 
 end subroutine config_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Read material.yaml or <jobname>.yaml.
+!> @brief Read material.yaml.
 !--------------------------------------------------------------------------------------------------
 subroutine parse_material()
 

src/grid/DAMASK_grid.f90

@@ -15,7 +15,8 @@ program DAMASK_grid
 
   use prec
   use parallelization
-  use DAMASK_interface
+  use signals
+  use CLI
   use IO
   use config
   use math
@@ -133,8 +134,8 @@ program DAMASK_grid
   if (maxCutBack < 0)   call IO_error(301,ext_msg='maxCutBack')
 
   if (worldrank == 0) then
-    fileContent = IO_read(interface_loadFile)
+    fileContent = IO_read(CLI_loadFile)
-    fname = interface_loadFile
+    fname = CLI_loadFile
     if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
     call results_openJobFile(parallel=.false.)
     call results_writeDataset_str(fileContent,'setup',fname,'load case definition (grid solver)')
@@ -314,7 +315,7 @@ program DAMASK_grid
 !--------------------------------------------------------------------------------------------------
 ! write header of output file
   if (worldrank == 0) then
-    writeHeader: if (interface_restartInc < 1) then
+    writeHeader: if (CLI_restartInc < 1) then
       open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
       write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded'                ! statistics file
     else writeHeader
@@ -323,7 +324,7 @@ program DAMASK_grid
     endif writeHeader
   endif
 
-  writeUndeformed: if (interface_restartInc < 1) then
+  writeUndeformed: if (CLI_restartInc < 1) then
     print'(/,1x,a)', '... writing initial configuration to file .................................'
     flush(IO_STDOUT)
     call materialpoint_results(0,0.0_pReal)
@@ -347,7 +348,7 @@ program DAMASK_grid
       endif
       Delta_t = Delta_t * real(subStepFactor,pReal)**real(-cutBackLevel,pReal)                      ! depending on cut back level, decrease time step
 
-      skipping: if (totalIncsCounter <= interface_restartInc) then                                  ! not yet at restart inc?
+      skipping: if (totalIncsCounter <= CLI_restartInc) then                                  ! not yet at restart inc?
         t = t + Delta_t                                                                             ! just advance time, skip already performed calculation
         guess = .true.                                                                              ! QUESTION:why forced guessing instead of inheriting loadcase preference
       else skipping
@@ -448,15 +449,15 @@ program DAMASK_grid
           print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
         endif; flush(IO_STDOUT)
 
-        call MPI_Allreduce(interface_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        call MPI_Allreduce(signals_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
         if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
           print'(/,1x,a)', '... writing results to file ...............................................'
           flush(IO_STDOUT)
           call materialpoint_results(totalIncsCounter,t)
         endif
-        if (signal) call interface_setSIGUSR1(.false.)
+        if (signal) call signals_setSIGUSR1(.false.)
-        call MPI_Allreduce(interface_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        call MPI_Allreduce(signals_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
         if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
           do field = 1, nActiveFields
@@ -469,8 +470,8 @@ program DAMASK_grid
           end do
           call materialpoint_restartWrite
         endif
-        if (signal) call interface_setSIGUSR2(.false.)
+        if (signal) call signals_setSIGUSR2(.false.)
-        call MPI_Allreduce(interface_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        call MPI_Allreduce(signals_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
         if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (signal) exit loadCaseLooping
       endif skipping

src/grid/discretization_grid.f90

@@ -15,7 +15,7 @@ module discretization_grid
   use parallelization
   use system_routines
   use VTI
-  use DAMASK_interface
+  use CLI
   use IO
   use config
   use results
@@ -76,14 +76,14 @@ subroutine discretization_grid_init(restart)
 
 
   if (worldrank == 0) then
-    fileContent = IO_read(interface_geomFile)
+    fileContent = IO_read(CLI_geomFile)
     call VTI_readCellsSizeOrigin(cells,geomSize,origin,fileContent)
     materialAt_global = VTI_readDataset_int(fileContent,'material') + 1
     if (any(materialAt_global < 1)) &
       call IO_error(180,ext_msg='material ID < 1')
     if (size(materialAt_global) /= product(cells)) &
       call IO_error(180,ext_msg='mismatch in # of material IDs and cells')
-    fname = interface_geomFile
+    fname = CLI_geomFile
     if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
     call results_openJobFile(parallel=.false.)
     call results_writeDataset_str(fileContent,'setup',fname,'geometry definition (grid solver)')
@@ -329,7 +329,7 @@ function discretization_grid_getInitialCondition(label) result(ic)
     displs, sendcounts
 
   if (worldrank == 0) then
-    ic_global = VTI_readDataset_real(IO_read(interface_geomFile),label)
+    ic_global = VTI_readDataset_real(IO_read(CLI_geomFile),label)
   else
     allocate(ic_global(0))                                                                          ! needed for IntelMPI
   endif

src/grid/grid_mech_FEM.f90

@@ -15,7 +15,7 @@ module grid_mechanical_FEM
 
   use prec
   use parallelization
-  use DAMASK_interface
+  use CLI
   use IO
   use HDF5
   use HDF5_utilities
@@ -231,8 +231,8 @@ subroutine grid_mechanical_FEM_init
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  restartRead: if (interface_restartInc > 0) then
+  restartRead: if (CLI_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')
@@ -254,7 +254,7 @@ subroutine grid_mechanical_FEM_init
     call HDF5_read(u_current,groupHandle,'u')
     call HDF5_read(u_lastInc,groupHandle,'u_lastInc')
 
-  elseif (interface_restartInc == 0) then restartRead
+  elseif (CLI_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)                      ! initialize to identity
     F         = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)
   endif restartRead
@@ -269,8 +269,8 @@ subroutine grid_mechanical_FEM_init
   call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
   CHKERRQ(err_PETSc)
 
-  restartRead2: if (interface_restartInc > 0) then
+  restartRead2: if (CLI_restartInc > 0) then
-    print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
+    print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
     call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
     if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

src/grid/grid_mech_spectral_basic.f90

@@ -15,7 +15,7 @@ module grid_mechanical_spectral_basic
 
   use prec
   use parallelization
-  use DAMASK_interface
+  use CLI
   use IO
   use HDF5
   use HDF5_utilities
@@ -201,8 +201,8 @@ subroutine grid_mechanical_spectral_basic_init
   call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)                                              ! places pointer on PETSc data
   CHKERRQ(err_PETSc)
 
-  restartRead: if (interface_restartInc > 0) then
+  restartRead: if (CLI_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')
@@ -222,7 +222,7 @@ subroutine grid_mechanical_spectral_basic_init
     call HDF5_read(F,groupHandle,'F')
     call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
 
-  elseif (interface_restartInc == 0) then restartRead
+  elseif (CLI_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)                      ! initialize to identity
     F = reshape(F_lastInc,[9,cells(1),cells(2),cells3])
   end if restartRead
@@ -235,8 +235,8 @@ subroutine grid_mechanical_spectral_basic_init
   call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)                                          ! deassociate pointer
   CHKERRQ(err_PETSc)
 
-  restartRead2: if (interface_restartInc > 0) then
+  restartRead2: if (CLI_restartInc > 0) then
-    print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
+    print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
     call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
     if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

src/grid/grid_mech_spectral_polarisation.f90

@@ -15,7 +15,7 @@ module grid_mechanical_spectral_polarisation
 
   use prec
   use parallelization
-  use DAMASK_interface
+  use CLI
   use IO
   use HDF5
   use HDF5_utilities
@@ -223,8 +223,8 @@ subroutine grid_mechanical_spectral_polarisation_init
   F     => FandF_tau(0: 8,:,:,:)
   F_tau => FandF_tau(9:17,:,:,:)
 
-  restartRead: if (interface_restartInc > 0) then
+  restartRead: if (CLI_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')
@@ -246,7 +246,7 @@ subroutine grid_mechanical_spectral_polarisation_init
     call HDF5_read(F_tau,groupHandle,'F_tau')
     call HDF5_read(F_tau_lastInc,groupHandle,'F_tau_lastInc')
 
-  elseif (interface_restartInc == 0) then restartRead
+  elseif (CLI_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)                      ! initialize to identity
     F = reshape(F_lastInc,[9,cells(1),cells(2),cells3])
     F_tau = 2.0_pReal*F
@@ -261,8 +261,8 @@ subroutine grid_mechanical_spectral_polarisation_init
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)                                  ! deassociate pointer
   CHKERRQ(err_PETSc)
 
-  restartRead2: if (interface_restartInc > 0) then
+  restartRead2: if (CLI_restartInc > 0) then
-    print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
+    print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
     call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
     if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

src/grid/grid_thermal_spectral.f90

@@ -16,7 +16,7 @@ module grid_thermal_spectral
   use prec
   use parallelization
   use IO
-  use DAMASK_interface
+  use CLI
   use HDF5_utilities
   use HDF5
   use spectral_utilities
@@ -140,8 +140,8 @@ subroutine grid_thermal_spectral_init()
   CHKERRQ(err_PETSc)
 
 
-  restartRead: if (interface_restartInc > 0) then
+  restartRead: if (CLI_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')

src/grid/spectral_utilities.f90

@@ -13,7 +13,7 @@ module spectral_utilities
 #endif
 
   use prec
-  use DAMASK_interface
+  use CLI
   use parallelization
   use math
   use rotations

src/materialpoint2.f90

@@ -5,7 +5,8 @@
 !--------------------------------------------------------------------------------------------------
 module materialpoint2
   use parallelization
-  use DAMASK_interface
+  use signals
+  use CLI
   use prec
   use IO
   use YAML_types
@@ -21,7 +22,6 @@ module materialpoint2
   use material
   use phase
   use homogenization
-
   use discretization
 #if   defined(MESH)
   use FEM_quadrature
@@ -43,7 +43,8 @@ contains
 subroutine materialpoint_initAll
 
   call parallelization_init
-  call DAMASK_interface_init                                                                        ! Spectral and FEM interface to commandline
+  call CLI_init                                                                        ! Spectral and FEM interface to commandline
+  call signals_init
   call prec_init
   call IO_init
 #if   defined(MESH)
@@ -54,18 +55,18 @@ subroutine materialpoint_initAll
   call YAML_types_init
   call YAML_parse_init
   call HDF5_utilities_init
-  call results_init(restart=interface_restartInc>0)
+  call results_init(restart=CLI_restartInc>0)
   call config_init
   call math_init
   call rotations_init
   call polynomials_init
   call lattice_init
 #if   defined(MESH)
-  call discretization_mesh_init(restart=interface_restartInc>0)
+  call discretization_mesh_init(restart=CLI_restartInc>0)
 #elif defined(GRID)
-  call discretization_grid_init(restart=interface_restartInc>0)
+  call discretization_grid_init(restart=CLI_restartInc>0)
 #endif
-  call material_init(restart=interface_restartInc>0)
+  call material_init(restart=CLI_restartInc>0)
   call phase_init
   call homogenization_init
   call materialpoint_init
@@ -85,7 +86,7 @@ subroutine materialpoint_init
   print'(/,1x,a)', '<<<+-  materialpoint init  -+>>>'; flush(IO_STDOUT)
 
 
-  if (interface_restartInc > 0) then
+  if (CLI_restartInc > 0) then
     print'(/,a,i0,a)', ' reading restart information of increment from file'; flush(IO_STDOUT)
 
     fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')

src/mesh/DAMASK_mesh.f90

@@ -10,7 +10,7 @@ program DAMASK_mesh
 #include <petsc/finclude/petscsys.h>
   use PetscDM
   use prec
-  use DAMASK_interface
+  use CLI
   use parallelization
   use IO
   use math
@@ -104,7 +104,7 @@ program DAMASK_mesh
 
 !--------------------------------------------------------------------------------------------------
 ! reading basic information from load case file and allocate data structure containing load cases
-  fileContent = IO_readlines(trim(interface_loadFile))
+  fileContent = IO_readlines(trim(CLI_loadFile))
   do l = 1, size(fileContent)
     line = fileContent(l)
     if (IO_isBlank(line)) cycle                                                                     ! skip empty lines

src/mesh/discretization_mesh.f90

@@ -15,7 +15,7 @@ module discretization_mesh
   use MPI_f08
 #endif
 
-  use DAMASK_interface
+  use CLI
   use parallelization
   use IO
   use config
@@ -101,9 +101,9 @@ subroutine discretization_mesh_init(restart)
   debug_ip      = config_debug%get_asInt('integrationpoint',defaultVal=1)
 
 #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>16)
-  call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,'n/a',PETSC_TRUE,globalMesh,err_PETSc)
+  call DMPlexCreateFromFile(PETSC_COMM_WORLD,CLI_geomFile,'n/a',PETSC_TRUE,globalMesh,err_PETSc)
 #else
-  call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
+  call DMPlexCreateFromFile(PETSC_COMM_WORLD,CLI_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
 #endif
   CHKERRQ(err_PETSc)
   call DMGetDimension(globalMesh,dimPlex,err_PETSc)

src/mesh/mesh_mech_FEM.f90

@@ -20,7 +20,6 @@ module mesh_mechanical_FEM
   use FEM_utilities
   use discretization
   use discretization_mesh
-  use DAMASK_interface
   use config
   use IO
   use FEM_quadrature

src/results.f90

@@ -6,17 +6,19 @@
 !--------------------------------------------------------------------------------------------------
 module results
   use prec
-  use DAMASK_interface
   use parallelization
   use IO
   use HDF5_utilities
   use HDF5
 #ifdef PETSC
+  use CLI
 #include <petsc/finclude/petscsys.h>
   use PETScSys
 #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
   use MPI_f08
 #endif
+#else
+  use DAMASK_interface
 #endif
 
   implicit none

src/signals.f90

@@ -0,0 +1,128 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
+!> @brief Handling of UNIX signals.
+!--------------------------------------------------------------------------------------------------
+module signals
+  use prec
+  use system_routines
+
+  implicit none
+  private
+
+  logical, volatile, public, protected :: &
+    signals_SIGTERM, &                                                                            !< termination signal
+    signals_SIGUSR1, &                                                                            !< 1. user-defined signal
+    signals_SIGUSR2                                                                               !< 2. user-defined signal
+
+  public :: &
+    signals_init, &
+    signals_setSIGTERM, &
+    signals_setSIGUSR1, &
+    signals_setSIGUSR2
+
+contains
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Register signal handlers.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_init()
+
+  call signalterm_c(c_funloc(catchSIGTERM))
+  call signalusr1_c(c_funloc(catchSIGUSR1))
+  call signalusr2_c(c_funloc(catchSIGUSR2))
+  call signals_setSIGTERM(.false.)
+  call signals_setSIGUSR1(.false.)
+  call signals_setSIGUSR2(.false.)
+
+end subroutine signals_init
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGTERM to .true.
+!> @details This function can be registered to catch signals send to the executable.
+!--------------------------------------------------------------------------------------------------
+subroutine catchSIGTERM(signal) bind(C)
+
+  integer(C_INT), value :: signal
+
+
+  print'(a,i0)', ' received signal ',signal
+  call signals_setSIGTERM(.true.)
+
+end subroutine catchSIGTERM
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR1 to .true.
+!> @details This function can be registered to catch signals send to the executable.
+!--------------------------------------------------------------------------------------------------
+subroutine catchSIGUSR1(signal) bind(C)
+
+  integer(C_INT), value :: signal
+
+
+  print'(a,i0)', ' received signal ',signal
+  call signals_setSIGUSR1(.true.)
+
+end subroutine catchSIGUSR1
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR2 to .true.
+!> @details This function can be registered to catch signals send to the executable.
+!--------------------------------------------------------------------------------------------------
+subroutine catchSIGUSR2(signal) bind(C)
+
+  integer(C_INT), value :: signal
+
+
+  print'(a,i0,a)', ' received signal ',signal
+  call signals_setSIGUSR2(.true.)
+
+end subroutine catchSIGUSR2
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGTERM.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_setSIGTERM(state)
+
+  logical, intent(in) :: state
+
+
+  signals_SIGTERM = state
+  print*, 'set SIGTERM to',state
+
+end subroutine signals_setSIGTERM
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_setSIGUSR1(state)
+
+  logical, intent(in) :: state
+
+
+  signals_SIGUSR1 = state
+  print*, 'set SIGUSR1 to',state
+
+end subroutine signals_setSIGUSR1
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR2.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_setSIGUSR2(state)
+
+  logical, intent(in) :: state
+
+
+  signals_SIGUSR2 = state
+  print*, 'set SIGUSR2 to',state
+
+end subroutine signals_setSIGUSR2
+
+
+end module signals