taking care of corner cases (e.g. restart)

adjusting tests to take care of new 'setup' group

PRIVATE

@@ -1 +1 @@
-Subproject commit 7d48d8158c1b2c0ab8bdd1c5d2baa3d020ae006d
+Subproject commit 9699f20f21f8a5f532c735a1aa9daeba395da94d

src/HDF5_utilities.f90

@@ -1473,6 +1473,10 @@ subroutine HDF5_write_real7(dataset,loc_id,datasetName,parallel)
 end subroutine HDF5_write_real7
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief Write dataset of type string (scalar).
+!> @details Not collective, must be called by one process at at time.
+!--------------------------------------------------------------------------------------------------
 subroutine HDF5_write_str(dataset,loc_id,datasetName)
 
   character(len=*), intent(in) :: dataset

src/IO.f90

@@ -128,19 +128,19 @@ function IO_read(fileName) result(fileContent)
   inquire(file = fileName, size=fileLength)
   open(newunit=fileUnit, file=fileName, access='stream',&
        status='old', position='rewind', action='read',iostat=myStat)
-  if(myStat /= 0) call IO_error(100,ext_msg=trim(fileName))
+  if (myStat /= 0) call IO_error(100,ext_msg=trim(fileName))
   allocate(character(len=fileLength)::fileContent)
-  if(fileLength==0) then
+  if (fileLength==0) then
     close(fileUnit)
     return
   endif
 
   read(fileUnit,iostat=myStat) fileContent
-  if(myStat /= 0) call IO_error(102,ext_msg=trim(fileName))
+  if (myStat /= 0) call IO_error(102,ext_msg=trim(fileName))
   close(fileUnit)
 
   if (scan(fileContent(:index(fileContent,LF)),CR//LF) /= 0) fileContent = CRLF2LF(fileContent)
-  if(fileContent(fileLength:fileLength) /= IO_EOL)           fileContent = fileContent//IO_EOL      ! ensure EOL@EOF
+  if (fileContent(fileLength:fileLength) /= IO_EOL)          fileContent = fileContent//IO_EOL      ! ensure EOL@EOF
 
 end function IO_read
 

src/config.f90

@@ -56,7 +56,7 @@ subroutine parse_material()
     print*, 'reading material.yaml'; flush(IO_STDOUT)
     fileContent = IO_read('material.yaml')
     call results_openJobFile(parallel=.false.)
-    call results_writeDataset_str(fileContent,'setup','material.yaml','DAMASK main configuration')
+    call results_writeDataset_str(fileContent,'setup','material.yaml','main configuration')
     call results_closeJobFile
   endif
   call parallelization_bcast_str(fileContent)

src/grid/DAMASK_grid.f90

@@ -108,7 +108,7 @@ program DAMASK_grid
     step_mech, &
     step_discretization
   character(len=:), allocatable :: &
-    fileContent
+    fileContent, fname
 
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
@@ -131,8 +131,10 @@ program DAMASK_grid
 
   if (worldrank == 0) then
     fileContent = IO_read(interface_loadFile)
+    fname = interface_loadFile
+    if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
     call results_openJobFile(parallel=.false.)
-    call results_writeDataset_str(fileContent,'setup',interface_loadFile,'load case definition (grid solver)')
+    call results_writeDataset_str(fileContent,'setup',fname,'load case definition (grid solver)')
     call results_closeJobFile
   endif
 

src/grid/discretization_grid.f90

@@ -69,7 +69,7 @@ subroutine discretization_grid_init(restart)
   integer, dimension(worldsize) :: &
     displs, sendcounts
   character(len=:), allocatable :: &
-    fileContent
+    fileContent, fname
 
 
   print'(/,a)', ' <<<+-  discretization_grid init  -+>>>'; flush(IO_STDOUT)
@@ -78,8 +78,10 @@ subroutine discretization_grid_init(restart)
   if(worldrank == 0) then
     fileContent = IO_read(interface_geomFile)
     call readVTI(grid,geomSize,origin,materialAt_global,fileContent)
+    fname = interface_geomFile
+    if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
     call results_openJobFile(parallel=.false.)
-    call results_writeDataset_str(fileContent,'setup',interface_geomFile,'geometry definition (grid solver)')
+    call results_writeDataset_str(fileContent,'setup',fname,'geometry definition (grid solver)')
     call results_closeJobFile
   else
     allocate(materialAt_global(0))                                                                  ! needed for IntelMPI

src/math.f90

@@ -1209,7 +1209,7 @@ subroutine selfTest
     error stop 'math_sym33to6/math_6toSym33'
 
   call random_number(t66)
-  if(any(dNeq(math_sym3333to66(math_66toSym3333(t66)),t66))) &
+  if(any(dNeq(math_sym3333to66(math_66toSym3333(t66)),t66,1.0e-15_pReal))) &
     error stop 'math_sym3333to66/math_66toSym3333'
 
   call random_number(v6)

src/prec.f90

@@ -89,6 +89,7 @@ end subroutine prec_init
 ! replaces "==" but for certain (relative) tolerance. Counterpart to dNeq
 ! https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
 ! AlmostEqualRelative
+! ToDo: Use 'spacing': https://gcc.gnu.org/onlinedocs/gfortran/SPACING.html#SPACING
 !--------------------------------------------------------------------------------------------------
 logical elemental pure function dEq(a,b,tol)
 

src/results.f90

@@ -65,13 +65,17 @@ subroutine results_init(restart)
   logical, intent(in) :: restart
 
   character(len=pPathLen) :: commandLine
+  integer :: hdferr
+  integer(HID_T) :: group_id
+  character(len=:), allocatable :: date
+
 
   print'(/,a)', ' <<<+-  results init  -+>>>'; flush(IO_STDOUT)
 
   print*, 'M. Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017'
   print*, 'https://doi.org/10.1007/s40192-017-0084-5'//IO_EOL
 
-  if(.not. restart) then
+  if (.not. restart) then
     resultsFile = HDF5_openFile(getSolverJobName()//'.hdf5','w')
     call results_addAttribute('DADF5_version_major',0)
     call results_addAttribute('DADF5_version_minor',14)
@@ -84,9 +88,20 @@ subroutine results_init(restart)
     call results_addAttribute('description','mappings to place data in space','cell_to')
     call results_closeGroup(results_addGroup('setup'))
     call results_addAttribute('description','input data used to run the simulation','setup')
-    call results_closeJobFile
+  else
+    date = now()
+    call results_openJobFile
+    call get_command(commandLine)
+    call results_addAttribute('call (restart at '//date//')',trim(commandLine))
+    call h5gmove_f(resultsFile,'setup','tmp',hdferr)
+    call results_addAttribute('description','input data used to run the simulation (backup from restart at '//date//')','tmp')
+    call results_closeGroup(results_addGroup('setup'))
+    call results_addAttribute('description','input data used to run the simulation','setup')
+    call h5gmove_f(resultsFile,'tmp','setup/backup',hdferr)
   endif
 
+  call results_closeJobFile
+
 end subroutine results_init