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DAMASK_EICMD
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Merge remote-tracking branch 'origin/development' into allocatable-strings

This commit is contained in:
Martin Diehl 2023-01-19 05:37:12 +01:00
parent 327992871b 19f27e51cc
commit 923ce05802
8 changed files with 37 additions and 69 deletions
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2
VERSION
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@ -1 +1 @@
3.0.0-alpha7-291-gd2ad37e7f
3.0.0-alpha7-302-g56ff8c769

9
python/damask/_rotation.py
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@ -902,7 +902,8 @@ class Rotation:
return Rotation(Rotation._om2qu(om))
@staticmethod
def from_matrix(R: np.ndarray) -> 'Rotation':
def from_matrix(R: np.ndarray,
normalize: bool = False) -> 'Rotation':
"""
Initialize from rotation matrix.
@ -910,13 +911,17 @@ class Rotation:
----------
R : numpy.ndarray, shape (...,3,3)
Rotation matrix with det(R) = 1 and R.T ∙ R = I.
normalize : bool, optional
Rescales rotation matrix to unit determinant. Defaults to False.
Returns
-------
new : damask.Rotation
"""
return Rotation.from_basis(R)
return Rotation.from_basis(np.array(R,dtype=float) * (np.linalg.det(R)**(-1./3.))[...,np.newaxis,np.newaxis]
if normalize else
R)
@staticmethod
def from_parallel(a: np.ndarray,

6
python/tests/test_Rotation.py
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@ -774,9 +774,11 @@ class TestRotation:
).all()
def test_matrix(self,multidim_rotations):
@pytest.mark.parametrize('normalize',[True,False])
def test_matrix(self,multidim_rotations,normalize):
m = multidim_rotations
o = Rotation.from_matrix(m.as_matrix())
o = Rotation.from_matrix(m.as_matrix()*(0.9 if normalize else 1.0),
normalize=normalize)
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
assert np.logical_or(m.isclose(o,atol=atol),
m.isclose(f,atol=atol)

12
python/tests/test_util.py
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@ -286,18 +286,6 @@ p2 : str, optional
Remaining description
"""
invalid_docstring = """
Function description
Parameters ----------
p0 : numpy.ndarray, shape (...,4)
p0 description 1
p0 description 2
p1 : int, optional
p1 description
Remaining description
"""
expected = """
Function description

19
src/grid/grid_mech_spectral_basic.f90
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@ -77,6 +77,7 @@ module grid_mechanical_spectral_basic
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
C_minMaxAvgLastInc = 0.0_pReal, & !< previous (min+max)/2 stiffness
C_minMaxAvgRestart = 0.0_pReal, & !< (min+max)/2 stiffnes (restart)
S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal) :: &
@ -256,21 +257,17 @@ subroutine grid_mechanical_spectral_basic_init()
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call MPI_Bcast(C_volAvgLastInc,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'
call HDF5_read(C_minMaxAvg,groupHandle,'C_minMaxAvg',.false.)
call MPI_Bcast(C_minMaxAvg,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'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,status,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_close(fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
call utilities_saveReferenceStiffness
C_minMaxAvgRestart = C_minMaxAvg
end subroutine grid_mechanical_spectral_basic_init
@ -420,6 +417,8 @@ subroutine grid_mechanical_spectral_basic_restartWrite
call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)
CHKERRQ(err_PETSc)
if (num%update_gamma) C_minMaxAvgRestart = C_minMaxAvg
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
@ -438,13 +437,11 @@ subroutine grid_mechanical_spectral_basic_restartWrite
call HDF5_write(F_aimDot,groupHandle,'F_aimDot',.false.)
call HDF5_write(C_volAvg,groupHandle,'C_volAvg',.false.)
call HDF5_write(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call HDF5_write(C_minMaxAvg,groupHandle,'C_minMaxAvg',.false.)
call HDF5_write(C_minMaxAvgRestart,groupHandle,'C_minMaxAvg',.false.)
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
end if
if (num%update_gamma) call utilities_saveReferenceStiffness
call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)
CHKERRQ(err_PETSc)

18
src/grid/grid_mech_spectral_polarisation.f90
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@ -85,6 +85,7 @@ module grid_mechanical_spectral_polarisation
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
C_minMaxAvgLastInc = 0.0_pReal, & !< previous (min+max)/2 stiffness
C_minMaxAvgRestart = 0.0_pReal, & !< (min+max)/2 stiffnes (restart)
S = 0.0_pReal, & !< current compliance (filled up with zeros)
C_scale = 0.0_pReal, &
S_scale = 0.0_pReal
@ -283,21 +284,17 @@ subroutine grid_mechanical_spectral_polarisation_init()
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call MPI_Bcast(C_volAvgLastInc,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'
call HDF5_read(C_minMaxAvg,groupHandle,'C_minMaxAvg',.false.)
call MPI_Bcast(C_minMaxAvg,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'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
call MPI_File_open(MPI_COMM_WORLD, trim(getSolverJobName())//'.C_ref', &
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_read(fileUnit,C_minMaxAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,status,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
call MPI_File_close(fileUnit,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
call utilities_saveReferenceStiffness
C_minMaxAvgRestart = C_minMaxAvg
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
@ -477,6 +474,8 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
if (num%update_gamma) C_minMaxAvgRestart = C_minMaxAvg
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
@ -497,12 +496,11 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
call HDF5_write(F_aimDot,groupHandle,'F_aimDot',.false.)
call HDF5_write(C_volAvg,groupHandle,'C_volAvg',.false.)
call HDF5_write(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call HDF5_write(C_minMaxAvgRestart,groupHandle,'C_minMaxAvg',.false.)
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
end if
if (num%update_gamma) call utilities_saveReferenceStiffness
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
CHKERRQ(err_PETSc)

24
src/grid/spectral_utilities.f90
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@ -126,8 +126,7 @@ module spectral_utilities
utilities_constitutiveResponse, &
utilities_calculateRate, &
utilities_forwardField, &
utilities_updateCoords, &
utilities_saveReferenceStiffness
utilities_updateCoords
contains
@ -1098,27 +1097,6 @@ subroutine utilities_updateCoords(F)
end subroutine utilities_updateCoords
!---------------------------------------------------------------------------------------------------
!> @brief Write out the current reference stiffness for restart.
!---------------------------------------------------------------------------------------------------
subroutine utilities_saveReferenceStiffness()
integer :: &
fileUnit,ierr
if (worldrank == 0) then
print'(/,1x,a)', '... writing reference stiffness data required for restart to file .........'; flush(IO_STDOUT)
open(newunit=fileUnit, file=getSolverJobName()//'.C_ref',&
status='replace',access='stream',action='write',iostat=ierr)
if (ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
write(fileUnit) C_ref*wgt
close(fileUnit)
end if
end subroutine utilities_saveReferenceStiffness
!--------------------------------------------------------------------------------------------------
!> @brief Check correctness of forward-backward transform.
!--------------------------------------------------------------------------------------------------

16
src/lattice.f90
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@ -405,13 +405,13 @@ module lattice
contains
!--------------------------------------------------------------------------------------------------
!> @brief Module initialization
!> @brief Run self test.
!--------------------------------------------------------------------------------------------------
subroutine lattice_init
subroutine lattice_init()
print'(/,1x,a)', '<<<+- lattice init -+>>>'; flush(IO_STDOUT)
call selfTest
call selfTest()
end subroutine lattice_init
@ -2330,14 +2330,14 @@ subroutine selfTest
lattice_isotropic_nu(C_tI,'isostress','tI'),1.0e-12_pReal)) error stop 'isotropic_nu/isostress/tI'
call random_number(C)
C = lattice_symmetrize_C66(C,'cI')
if (dNeq(lattice_isotropic_mu(C,'isostrain','cI'), lattice_isotropic_mu(C,'isostrain','hP'), 5.0e-9_pReal)) &
C = lattice_symmetrize_C66(C+math_eye(6),'cI')
if (dNeq(lattice_isotropic_mu(C,'isostrain','cI'), lattice_isotropic_mu(C,'isostrain','hP'), 1.0e-12_pReal)) &
error stop 'isotropic_mu/isostrain/cI-hP'
if (dNeq(lattice_isotropic_nu(C,'isostrain','cF'), lattice_isotropic_nu(C,'isostrain','cI'), 5.0e-9_pReal)) &
if (dNeq(lattice_isotropic_nu(C,'isostrain','cF'), lattice_isotropic_nu(C,'isostrain','cI'), 1.0e-12_pReal)) &
error stop 'isotropic_nu/isostrain/cF-tI'
if (dNeq(lattice_isotropic_mu(C,'isostress','cI'), lattice_isotropic_mu(C,'isostress'), 5.0e-9_pReal)) &
if (dNeq(lattice_isotropic_mu(C,'isostress','cI'), lattice_isotropic_mu(C,'isostress'), 1.0e-12_pReal)) &
error stop 'isotropic_mu/isostress/cI-hP'
if (dNeq(lattice_isotropic_nu(C,'isostress','cF'), lattice_isotropic_nu(C,'isostress'), 5.0e-9_pReal)) &
if (dNeq(lattice_isotropic_nu(C,'isostress','cF'), lattice_isotropic_nu(C,'isostress'), 1.0e-12_pReal)) &
error stop 'isotropic_nu/isostress/cF-tI'
end subroutine selfTest