Merge commit 'v2.0.3-2890-g33d42265'

env/DAMASK.csh

@@ -9,7 +9,7 @@ source $ENV_ROOT/CONFIG
 
 set path = ($DAMASK_ROOT/bin $path)
 
-set SOLVER=`which DAMASK_spectral`                                                          
+set SOLVER=`which DAMASK_grid`
 if ( "x$DAMASK_NUM_THREADS" == "x" ) then
   set DAMASK_NUM_THREADS=1
 endif

env/DAMASK.sh

@@ -35,7 +35,7 @@ cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd
 
 PATH=${DAMASK_ROOT}/bin:$PATH
 
-SOLVER=$(type -p DAMASK_spectral || true 2>/dev/null)
+SOLVER=$(type -p DAMASK_grid || true 2>/dev/null)
 [ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
 
 [ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1

env/DAMASK.zsh

@@ -27,7 +27,7 @@ cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd
 
 PATH=${DAMASK_ROOT}/bin:$PATH
 
-SOLVER=$(which DAMASK_spectral || true 2>/dev/null)
+SOLVER=$(which DAMASK_grid || true 2>/dev/null)
 [[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
 
 [[ "x$DAMASK_NUM_THREADS" == "x" ]] && DAMASK_NUM_THREADS=1

python/damask/_rotation.py

@@ -805,7 +805,7 @@ class Rotation:
         """Rotation matrix to Bunge-Euler angles."""
         with np.errstate(invalid='ignore',divide='ignore'):
             zeta = 1.0/np.sqrt(1.0-om[...,2,2:3]**2)
-            eu = np.where(np.isclose(np.abs(om[...,2,2:3]),1.0,1e-9),
+            eu = np.where(np.isclose(np.abs(om[...,2,2:3]),1.0,0.0),
                           np.block([np.arctan2(om[...,0,1:2],om[...,0,0:1]),
                                     np.pi*0.5*(1-om[...,2,2:3]),
                                     np.zeros(om.shape[:-2]+(1,)),

python/tests/test_Rotation.py

@@ -150,7 +150,7 @@ def om2qu(a):
 
 def om2eu(om):
     """Rotation matrix to Bunge-Euler angles."""
-    if not np.isclose(np.abs(om[2,2]),1.0,1.e-9):
+    if not np.isclose(np.abs(om[2,2]),1.0,0.0):
         zeta = 1.0/np.sqrt(1.0-om[2,2]**2)
         eu = np.array([np.arctan2(om[2,0]*zeta,-om[2,1]*zeta),
                        np.arccos(om[2,2]),

src/marc/discretization_marc.f90

@@ -733,7 +733,7 @@ end subroutine inputRead_microstructureAndHomogenization
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Calculates cell node coordinates from element node coordinates
+!> @brief Determine cell connectivity and definition of cell nodes
 !--------------------------------------------------------------------------------------------------
 subroutine buildCells(connectivity_cell,cellNodeDefinition, &
                       elem,connectivity_elem)
@@ -747,7 +747,8 @@ subroutine buildCells(connectivity_cell,cellNodeDefinition, &
   integer,dimension(:),     allocatable :: candidates_local
   integer,dimension(:,:),   allocatable :: parentsAndWeights,candidates_global
 
-  integer :: e, n, c, p, s,i,m,j,nParentNodes,nCellNode,Nelem,candidateID
+  integer :: e,n,c,p,s,i,m,j,&
+             nParentNodes,nCellNode,Nelem,candidateID
 
   Nelem = size(connectivity_elem,2)
 
@@ -761,9 +762,7 @@ subroutine buildCells(connectivity_cell,cellNodeDefinition, &
   do e = 1, Nelem
     do c = 1, elem%NcellNodes
       realNode: if (count(elem%cellNodeParentNodeWeights(:,c) /= 0) == 1) then
-        where(connectivity_cell(:,:,e) == -c)
+        where(connectivity_cell(:,:,e) == -c) connectivity_cell(:,:,e) = connectivity_elem(c,e)
-          connectivity_cell(:,:,e) = connectivity_elem(c,e)
-        end where
       endif realNode
     enddo
   enddo
@@ -890,7 +889,7 @@ end subroutine buildCells
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Calculates cell node coordinates from element node coordinates
+!> @brief Calculate cell node coordinates from element node coordinates
 !--------------------------------------------------------------------------------------------------
 subroutine buildCellNodes(node_cell, &
                           definition,node_elem)
@@ -920,7 +919,7 @@ end subroutine buildCellNodes
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Calculates IP coordinates as center of cell
+!> @brief Calculate IP coordinates as center of cell
 !--------------------------------------------------------------------------------------------------
 subroutine buildIPcoordinates(IPcoordinates, &
                               connectivity_cell,node_cell)

src/quaternions.f90

@@ -464,6 +464,8 @@ subroutine selfTest
   real(pReal), dimension(4) :: qu
   type(quaternion)          :: q, q_2
 
+  if(dNeq(abs(P),1.0_pReal))                           call IO_error(0,ext_msg='P not in {-1,+1}')
+
   call random_number(qu)
   qu = (qu-0.5_pReal) * 2.0_pReal
   q  = quaternion(qu)

src/rotations.f90

@@ -574,6 +574,7 @@ end function om2qu
 !---------------------------------------------------------------------------------------------------
 !> @author Marc De Graef, Carnegie Mellon University
 !> @brief orientation matrix to Euler angles
+!> @details Two step check for special cases to avoid invalid operations (not needed for python)
 !---------------------------------------------------------------------------------------------------
 pure function om2eu(om) result(eu)
 
@@ -581,15 +582,15 @@ pure function om2eu(om) result(eu)
   real(pReal),             dimension(3)   :: eu
   real(pReal)                             :: zeta
 
-  if (abs(om(3,3)) < 1.0_pReal) then
+  if    (dNeq(abs(om(3,3)),1.0_pReal,1.e-8_pReal)) then
-    zeta = 1.0_pReal/sqrt(1.0_pReal-om(3,3)**2.0_pReal)
+    zeta = 1.0_pReal/sqrt(math_clip(1.0_pReal-om(3,3)**2.0_pReal,1e-64_pReal,1.0_pReal))
     eu = [atan2(om(3,1)*zeta,-om(3,2)*zeta), &
-          acos(om(3,3)), &
+          acos(math_clip(om(3,3),-1.0_pReal,1.0_pReal)), &
           atan2(om(1,3)*zeta, om(2,3)*zeta)]
   else
     eu = [atan2(om(1,2),om(1,1)), 0.5_pReal*PI*(1.0_pReal-om(3,3)),0.0_pReal ]
   end if
-
+  where(abs(eu) < 1.e-8_pReal) eu = 0.0_pReal
   where(eu<0.0_pReal)          eu = mod(eu+2.0_pReal*PI,[2.0_pReal*PI,PI,2.0_pReal*PI])
 
 end function om2eu