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DAMASK_EICMD
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Merge branch 'misc-improvements' into development

This commit is contained in:
Martin Diehl 2020-05-16 20:55:35 +02:00
parent a38aca9351 2f8501dbae
commit cee9daff76
14 changed files with 74 additions and 52 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 038af521a1ef70ed77b132c426bc1a4880db01ef
Subproject commit 72d526e5750366a9efe4d1fd9d92e0d1ecd2cd38

2
cmake/Compiler-GNU.cmake
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@ -14,7 +14,7 @@ elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
set (OPTIMIZATION_FLAGS "-O3 -ffast-math -funroll-loops -ftree-vectorize")
endif ()
set (STANDARD_CHECK "-std=f2008ts -pedantic-errors" )
set (STANDARD_CHECK "-std=f2018 -pedantic-errors" )
set (LINKER_FLAGS "${LINKER_FLAGS} -Wl")
# options parsed directly to the linker
set (LINKER_FLAGS "${LINKER_FLAGS},-undefined,dynamic_lookup" )

2
python/damask/grid_filters.py
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@ -361,7 +361,7 @@ def node_2_cell(node_data):
+ _np.roll(node_data,1,(0,)) + _np.roll(node_data,1,(1,)) + _np.roll(node_data,1,(2,))
+ _np.roll(node_data,1,(0,1)) + _np.roll(node_data,1,(1,2)) + _np.roll(node_data,1,(2,0)))*0.125
return c[:-1,:-1,:-1]
return c[1:,1:,1:]
def node_coord0_gridSizeOrigin(coord0,ordered=True):

15
python/tests/test_Table.py
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@ -18,7 +18,7 @@ def reference_dir(reference_dir_base):
return os.path.join(reference_dir_base,'Table')
class TestTable:
def test_get_scalar(self,default):
d = default.get('s')
assert np.allclose(d,1.0) and d.shape[1:] == (1,)
@ -29,12 +29,12 @@ class TestTable:
def test_get_tensor(self,default):
d = default.get('F')
assert np.allclose(d,1.0) and d.shape[1:] == (3,3)
assert np.allclose(d,1.0) and d.shape[1:] == (3,3)
def test_get_component(self,default):
d = default.get('5_F')
assert np.allclose(d,1.0) and d.shape[1:] == (1,)
def test_write_read_str(self,default,tmpdir):
default.to_ASCII(str(tmpdir.join('default.txt')))
new = Table.from_ASCII(str(tmpdir.join('default.txt')))
@ -69,15 +69,20 @@ class TestTable:
def test_read_strange(self,reference_dir,fname):
with open(os.path.join(reference_dir,fname)) as f:
Table.from_ASCII(f)
def test_set(self,default):
default.set('F',np.zeros((5,3,3)),'set to zero')
d=default.get('F')
assert np.allclose(d,0.0) and d.shape[1:] == (3,3)
def test_set_component(self,default):
default.set('1_F',np.zeros((5)),'set to zero')
d=default.get('F')
assert np.allclose(d[...,0,0],0.0) and d.shape[1:] == (3,3)
def test_labels(self,default):
assert default.labels == ['F','v','s']
def test_add(self,default):
d = np.random.random((5,9))
default.add('nine',d,'random data')

19
python/tests/test_grid_filters.py
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@ -42,12 +42,25 @@ class TestGridFilters:
assert np.allclose(grid_filters.node_displacement_fluct(size,F),
grid_filters.cell_2_node(grid_filters.cell_displacement_fluct(size,F)))
def test_interpolation_nonperiodic(self):
def test_interpolation_to_node(self):
size = np.random.random(3)
grid = np.random.randint(8,32,(3))
F = np.random.random(tuple(grid)+(3,3))
assert np.allclose(grid_filters.node_coord(size,F) [1:-1,1:-1,1:-1],grid_filters.cell_2_node(
grid_filters.cell_coord(size,F))[1:-1,1:-1,1:-1])
assert np.allclose(grid_filters.node_coord(size,F) [1:-1,1:-1,1:-1],
grid_filters.cell_2_node(grid_filters.cell_coord(size,F))[1:-1,1:-1,1:-1])
def test_interpolation_to_cell(self):
grid = np.random.randint(1,30,(3))
node_coord_x = np.linspace(0,np.pi*2,num=grid[0]+1)
node_field_x = np.cos(node_coord_x)
node_field = np.broadcast_to(node_field_x.reshape(-1,1,1),grid+1)
cell_coord_x = node_coord_x[:-1]+node_coord_x[1]*.5
cell_field_x = np.interp(cell_coord_x,node_coord_x,node_field_x,period=np.pi*2.)
cell_field = np.broadcast_to(cell_field_x.reshape(-1,1,1),grid)
assert np.allclose(cell_field,grid_filters.node_2_cell(node_field))
@pytest.mark.parametrize('mode',['cell','node'])
def test_coord0_origin(self,mode):

34
src/DAMASK_interface.f90
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@ -106,7 +106,7 @@ subroutine DAMASK_interface_init
typeSize
integer, dimension(8) :: &
dateAndTime
integer :: mpi_err
integer :: err
PetscErrorCode :: petsc_err
external :: &
quit
@ -118,8 +118,8 @@ subroutine DAMASK_interface_init
#ifdef _OPENMP
! If openMP is enabled, check if the MPI libary supports it and initialize accordingly.
! Otherwise, the first call to PETSc will do the initialization.
call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,mpi_err)
if (mpi_err /= 0) call quit(1)
call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err)
if (err /= 0) call quit(1)
if (threadLevel<MPI_THREAD_FUNNELED) then
write(6,'(/,a)') ' ERROR: MPI library does not support OpenMP'
call quit(1)
@ -128,10 +128,10 @@ subroutine DAMASK_interface_init
call PETScInitializeNoArguments(petsc_err) ! according to PETSc manual, that should be the first line in the code
CHKERRQ(petsc_err) ! this is a macro definition, it is case sensitive
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,mpi_err)
if (mpi_err /= 0) call quit(1)
call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,mpi_err)
if (mpi_err /= 0) call quit(1)
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err)
if (err /= 0) call quit(1)
call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,err)
if (err /= 0) call quit(1)
mainProcess: if (worldrank == 0) then
if (output_unit /= 6) then
@ -181,22 +181,23 @@ subroutine DAMASK_interface_init
write(6,'(/,a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
call MPI_Type_size(MPI_INTEGER,typeSize,mpi_err)
if (mpi_err /= 0) call quit(1)
call MPI_Type_size(MPI_INTEGER,typeSize,err)
if (err /= 0) call quit(1)
if (typeSize*8 /= bit_size(0)) then
write(6,'(a)') ' Mismatch between MPI and DAMASK integer'
call quit(1)
endif
call MPI_Type_size(MPI_DOUBLE,typeSize,mpi_err)
if (mpi_err /= 0) call quit(1)
call MPI_Type_size(MPI_DOUBLE,typeSize,err)
if (err /= 0) call quit(1)
if (typeSize*8 /= storage_size(0.0_pReal)) then
write(6,'(a)') ' Mismatch between MPI and DAMASK real'
call quit(1)
endif
do i = 1, command_argument_count()
call get_command_argument(i,arg)
call get_command_argument(i,arg,status=err)
if (err /= 0) call quit(1)
select case(trim(arg)) ! extract key
case ('-h','--help')
write(6,'(a)') ' #######################################################################'
@ -236,19 +237,20 @@ subroutine DAMASK_interface_init
write(6,'(a,/)')' Prints this message and exits'
call quit(0) ! normal Termination
case ('-l', '--load', '--loadcase')
call get_command_argument(i+1,loadCaseArg)
call get_command_argument(i+1,loadCaseArg,status=err)
case ('-g', '--geom', '--geometry')
call get_command_argument(i+1,geometryArg)
call get_command_argument(i+1,geometryArg,status=err)
case ('-w', '--wd', '--workingdir', '--workingdirectory')
call get_command_argument(i+1,workingDirArg)
call get_command_argument(i+1,workingDirArg,status=err)
case ('-r', '--rs', '--restart')
call get_command_argument(i+1,arg)
call get_command_argument(i+1,arg,status=err)
read(arg,*,iostat=stat) interface_restartInc
if (interface_restartInc < 0 .or. stat /=0) then
write(6,'(/,a)') ' ERROR: Could not parse restart increment: '//trim(arg)
call quit(1)
endif
end select
if (err /= 0) call quit(1)
enddo
if (len_trim(loadcaseArg) == 0 .or. len_trim(geometryArg) == 0) then

6
src/IO.f90
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@ -49,7 +49,7 @@ subroutine IO_init
write(6,'(/,a)') ' <<<+- IO init -+>>>'; flush(6)
call unitTest
call selfTest
end subroutine IO_init
@ -696,7 +696,7 @@ end subroutine IO_warning
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some IO functions
!--------------------------------------------------------------------------------------------------
subroutine unitTest
subroutine selfTest
integer, dimension(:), allocatable :: chunkPos
character(len=:), allocatable :: str
@ -745,6 +745,6 @@ subroutine unitTest
str = IO_rmComment(' ab #')
if (str /= ' ab'.or. len(str) /= 3) call IO_error(0,ext_msg='IO_rmComment/7')
end subroutine unitTest
end subroutine selfTest
end module IO

6
src/YAML_types.f90
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@ -180,7 +180,7 @@ subroutine YAML_types_init
write(6,'(/,a)') ' <<<+- YAML_types init -+>>>'
call unitTest
call selfTest
end subroutine YAML_types_init
@ -188,7 +188,7 @@ end subroutine YAML_types_init
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some type bound procedures
!--------------------------------------------------------------------------------------------------
subroutine unitTest
subroutine selfTest
class(tNode), pointer :: s1,s2
allocate(tScalar::s1)
@ -260,7 +260,7 @@ subroutine unitTest
if(n%get_asString(1) /= 'True') call IO_error(0,ext_msg='byIndex_asString')
end block
end subroutine unitTest
end subroutine selfTest
!---------------------------------------------------------------------------------------------------

10
src/lattice.f90
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@ -529,7 +529,7 @@ subroutine lattice_init
lattice_DamageMobility(p) = config_phase(p)%getFloat('damage_mobility',defaultVal=0.0_pReal)
! SHOULD NOT BE PART OF LATTICE END
call unitTest
call selfTest
enddo
@ -1436,6 +1436,7 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP
case default
allocate(NslipMax(0))
call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(structure))
end select
@ -1485,6 +1486,7 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
NtwinMax = HEX_NTWINSYSTEM
twinSystems = HEX_SYSTEMTWIN
case default
allocate(NtwinMax(0))
call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(structure))
end select
@ -1564,6 +1566,7 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
NcleavageMax = BCC_NCLEAVAGESYSTEM
cleavageSystems = BCC_SYSTEMCLEAVAGE
case default
allocate(NcleavageMax(0))
call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(structure))
end select
@ -1919,6 +1922,7 @@ function coordinateSystem_slip(Nslip,structure,cOverA) result(coordinateSystem)
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP
case default
allocate(NslipMax(0))
call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(structure))
end select
@ -2291,7 +2295,7 @@ end function equivalent_mu
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some lattice functions
!--------------------------------------------------------------------------------------------------
subroutine unitTest
subroutine selfTest
real(pReal), dimension(:,:,:), allocatable :: CoSy
real(pReal), dimension(:,:), allocatable :: system
@ -2320,6 +2324,6 @@ subroutine unitTest
if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'reuss')),equivalent_nu(C,'reuss'),1.0e-12_pReal)) &
call IO_error(0,ext_msg='equivalent_nu/reuss')
end subroutine unitTest
end subroutine selfTest
end module lattice

8
src/math.f90
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@ -79,7 +79,7 @@ module math
!---------------------------------------------------------------------------------------------------
private :: &
unitTest
selfTest
contains
@ -113,7 +113,7 @@ subroutine math_init
call random_seed(put = randInit)
call unitTest
call selfTest
end subroutine math_init
@ -1192,7 +1192,7 @@ end function math_clip
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some math functions
!--------------------------------------------------------------------------------------------------
subroutine unitTest
subroutine selfTest
integer, dimension(2,4) :: &
sort_in_ = reshape([+1,+5, +5,+6, -1,-1, +3,-2],[2,4])
@ -1330,6 +1330,6 @@ subroutine unitTest
if(dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3))))&
call IO_error(0,ext_msg='math_LeviCivita')
end subroutine unitTest
end subroutine selfTest
end module math

2
src/mesh/mesh_mech_FEM.f90
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@ -17,11 +17,9 @@ module mesh_mech_FEM
use prec
use FEM_utilities
use discretization_mesh
use IO
use DAMASK_interface
use numerics
use FEM_quadrature
use FEsolving
use homogenization
use math

8
src/prec.f90
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@ -75,7 +75,7 @@ module prec
emptyStringArray = [character(len=pStringLen)::]
private :: &
unitTest
selfTest
contains
@ -94,7 +94,7 @@ subroutine prec_init
write(6,'(a,e10.3)') ' Minimum value: ',tiny(0.0_pReal)
write(6,'(a,i3)') ' Decimal precision: ',precision(0.0_pReal)
call unitTest
call selfTest
end subroutine prec_init
@ -233,7 +233,7 @@ end function cNeq
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some prec functions
!--------------------------------------------------------------------------------------------------
subroutine unitTest
subroutine selfTest
integer, allocatable, dimension(:) :: realloc_lhs_test
real(pReal), dimension(2) :: r
@ -249,6 +249,6 @@ subroutine unitTest
realloc_lhs_test = [1,2]
if (any(realloc_lhs_test/=[1,2])) call quit(9000)
end subroutine unitTest
end subroutine selfTest
end module prec

6
src/quaternions.f90
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@ -112,7 +112,7 @@ contains
subroutine quaternions_init
write(6,'(/,a)') ' <<<+- quaternions init -+>>>'; flush(6)
call unitTest
call selfTest
end subroutine quaternions_init
@ -457,7 +457,7 @@ end function inverse
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some quaternions functions
!--------------------------------------------------------------------------------------------------
subroutine unitTest
subroutine selfTest
real(pReal), dimension(4) :: qu
type(quaternion) :: q, q_2
@ -524,7 +524,7 @@ subroutine unitTest
endif
#endif
end subroutine unitTest
end subroutine selfTest
end module quaternions

6
src/rotations.f90
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@ -105,7 +105,7 @@ subroutine rotations_init
call quaternions_init
write(6,'(/,a)') ' <<<+- rotations init -+>>>'; flush(6)
call unitTest
call selfTest
end subroutine rotations_init
@ -1340,7 +1340,7 @@ end function GetPyramidOrder
!--------------------------------------------------------------------------------------------------
!> @brief check correctness of some rotations functions
!--------------------------------------------------------------------------------------------------
subroutine unitTest
subroutine selfTest
type(rotation) :: R
real(pReal), dimension(4) :: qu, ax, ro
@ -1443,7 +1443,7 @@ subroutine unitTest
enddo
end subroutine unitTest
end subroutine selfTest
end module rotations