Merge remote-tracking branch 'origin/development' into more-material-parameters

VERSION

@@ -1 +1 @@
-3.0.0-alpha6-343-gc8d48d6eb
+3.0.0-alpha6-355-g6c7f2344d

python/damask/_orientation.py

@@ -786,7 +786,8 @@ class Orientation(Rotation,Crystal):
     def to_pole(self, *,
                 uvw: FloatSequence = None,
                 hkl: FloatSequence = None,
-                with_symmetry: bool = False) -> np.ndarray:
+                with_symmetry: bool = False,
+                normalize: bool = True) -> np.ndarray:
         """
         Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).
 
@@ -795,18 +796,26 @@ class Orientation(Rotation,Crystal):
         uvw|hkl : numpy.ndarray, shape (...,3)
             Miller indices of crystallographic direction or plane normal.
             Shape of vector blends with shape of own rotation array.
-            For example, a rotation array, shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
+            For example, a rotation array of shape (3,2) and a vector
+            array of shape (2,4) result in (3,2,4) outputs.
         with_symmetry : bool, optional
             Calculate all N symmetrically equivalent vectors.
+            Defaults to False.
+        normalize : bool, optional
+            Normalize output vector.
+            Defaults to True.
 
         Returns
         -------
         vector : numpy.ndarray, shape (...,3) or (...,N,3)
-            Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal.
+            Lab frame vector (or vectors if with_symmetry) along
+            [uvw] direction or (hkl) plane normal.
 
         """
         v = self.to_frame(uvw=uvw,hkl=hkl)
         blend = util.shapeblender(self.shape,v.shape[:-1])
+        if normalize:
+            v /= np.linalg.norm(v,axis=-1,keepdims=len(v.shape)>1)
         if with_symmetry:
             sym_ops = self.symmetry_operations
             shape = v.shape[:-1]+sym_ops.shape

python/damask/_result.py

@@ -1023,26 +1023,26 @@ class Result:
 
 
     @staticmethod
-    def _add_pole(q,uvw,hkl,with_symmetry):
+    def _add_pole(q,uvw,hkl,with_symmetry,normalize):
         c = q['meta']['c/a'] if 'c/a' in q['meta'] else 1
         brackets = ['[]','()','⟨⟩','{}'][(uvw is None)*1+with_symmetry*2]
         label = 'p^' + '{}{} {} {}{}'.format(brackets[0],
                                               *(uvw if uvw else hkl),
                                               brackets[-1],)
-        pole = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c).to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry)
+        ori = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c)
 
         return {
-                'data': pole,
+                'data': ori.to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry,normalize=normalize),
                 'label': label,
                 'meta' : {
                           'unit':        '1',
-                          'description': 'lab frame vector along lattice ' \
+                          'description': f'{"normalized " if normalize else ""}lab frame vector along lattice ' \
-                                         + ('direction' if uvw else 'plane') \
+                                         + ('direction' if uvw is not None else 'plane') \
                                          + ('s' if with_symmetry else ''),
                           'creator':     'add_pole'
                           }
                 }
-    def add_pole(self,q='O',*,uvw=None,hkl=None,with_symmetry=False):
+    def add_pole(self,q='O',*,uvw=None,hkl=None,with_symmetry=False,normalize=True):
         """
         Add lab frame vector along lattice direction [uvw] or plane normal (hkl).
 
@@ -1055,9 +1055,15 @@ class Result:
             Miller indices of crystallographic direction or plane normal.
         with_symmetry : bool, optional
             Calculate all N symmetrically equivalent vectors.
+            Defaults to True.
+        normalize : bool, optional
+            Normalize output vector.
+            Defaults to True.
 
         """
-        self._add_generic_pointwise(self._add_pole,{'q':q},{'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry})
+        self._add_generic_pointwise(self._add_pole,
+                                    {'q':q},
+                                    {'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry,'normalize':normalize})
 
 
     @staticmethod

python/damask/_rotation.py

@@ -721,7 +721,7 @@ class Rotation:
         Parameters
         ----------
         q : numpy.ndarray, shape (...,4)
-            Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1, q_0 ≥ 0.
+            Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1 and q_0 ≥ 0.
         accept_homomorph : bool, optional
             Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere).
             Defaults to False.
@@ -777,11 +777,11 @@ class Rotation:
 
     @staticmethod
     def from_axis_angle(axis_angle: np.ndarray,
-                        degrees:bool = False,
+                        degrees: bool = False,
                         normalize: bool = False,
                         P: Literal[1, -1] = -1) -> 'Rotation':
         """
-        Initialize from Axis angle pair.
+        Initialize from axis–angle pair.
 
         Parameters
         ----------
@@ -818,12 +818,12 @@ class Rotation:
                    orthonormal: bool = True,
                    reciprocal: bool = False) -> 'Rotation':
         """
-        Initialize from lattice basis vectors.
+        Initialize from basis vector triplet.
 
         Parameters
         ----------
         basis : numpy.ndarray, shape (...,3,3)
-            Three three-dimensional lattice basis vectors.
+            Three three-dimensional basis vectors.
         orthonormal : bool, optional
             Basis is strictly orthonormal, i.e. is free of stretch components. Defaults to True.
         reciprocal : bool, optional
@@ -857,7 +857,7 @@ class Rotation:
         Parameters
         ----------
         R : numpy.ndarray, shape (...,3,3)
-            Rotation matrix with det(R) = 1, R.T ∙ R = I.
+            Rotation matrix with det(R) = 1 and R.T ∙ R = I.
 
         """
         return Rotation.from_basis(R)
@@ -866,14 +866,14 @@ class Rotation:
     def from_parallel(a: np.ndarray,
                       b: np.ndarray ) -> 'Rotation':
         """
-        Initialize from pairs of two orthogonal lattice basis vectors.
+        Initialize from pairs of two orthogonal basis vectors.
 
         Parameters
         ----------
         a : numpy.ndarray, shape (...,2,3)
-            Two three-dimensional lattice vectors of first orthogonal basis.
+            Two three-dimensional vectors of first orthogonal basis.
         b : numpy.ndarray, shape (...,2,3)
-            Corresponding three-dimensional lattice vectors of second basis.
+            Corresponding three-dimensional vectors of second basis.
 
         """
         a_ = np.array(a)
@@ -896,7 +896,7 @@ class Rotation:
                               normalize: bool = False,
                               P: Literal[1, -1] = -1) -> 'Rotation':
         """
-        Initialize from Rodrigues–Frank vector (angle separated from axis).
+        Initialize from Rodrigues–Frank vector (with angle separated from axis).
 
         Parameters
         ----------

python/tests/test_Orientation.py

@@ -180,8 +180,8 @@ class TestOrientation:
             o = Orientation.from_directions(uvw=a,hkl=c,**kwargs)
             x = o.to_pole(uvw=a)
             z = o.to_pole(hkl=c)
-            assert np.isclose(np.dot(x/np.linalg.norm(x),np.array([1,0,0])),1) \
+            assert np.isclose(np.dot(x,np.array([1,0,0])),1) \
-               and np.isclose(np.dot(z/np.linalg.norm(z),np.array([0,0,1])),1)
+               and np.isclose(np.dot(z,np.array([0,0,1])),1)
 
     @pytest.mark.parametrize('function',[Orientation.from_random,
                                          Orientation.from_quaternion,

src/C_routines.c

@@ -58,8 +58,8 @@ void getusername_c(char username[], int *stat){
 }
 
 
-void signalterm_c(void (*handler)(int)){
+void signalint_c(void (*handler)(int)){
-  signal(SIGTERM, handler);
+  signal(SIGINT, handler);
 }
 
 void signalusr1_c(void (*handler)(int)){

src/grid/DAMASK_grid.f90

@@ -471,7 +471,7 @@ program DAMASK_grid
           call materialpoint_restartWrite
         endif
         if (signal) call signals_setSIGUSR2(.false.)
-        call MPI_Allreduce(signals_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        call MPI_Allreduce(signals_SIGINT,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/signals.f90

@@ -10,13 +10,13 @@ module signals
   private
 
   logical, volatile, public, protected :: &
-    signals_SIGTERM, &                                                                            !< termination signal
+    signals_SIGINT = .false., &                                                                     !< interrupt signal
-    signals_SIGUSR1, &                                                                            !< 1. user-defined signal
+    signals_SIGUSR1 = .false., &                                                                    !< 1. user-defined signal
-    signals_SIGUSR2                                                                               !< 2. user-defined signal
+    signals_SIGUSR2 = .false.                                                                       !< 2. user-defined signal
 
   public :: &
     signals_init, &
-    signals_setSIGTERM, &
+    signals_setSIGINT, &
     signals_setSIGUSR1, &
     signals_setSIGUSR2
 
@@ -28,29 +28,26 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine signals_init()
 
-  call signalterm_c(c_funloc(catchSIGTERM))
+  call signalint_c(c_funloc(catchSIGINT))
   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.
+!> @brief Set global variable signals_SIGINT to .true.
 !> @details This function can be registered to catch signals send to the executable.
 !--------------------------------------------------------------------------------------------------
-subroutine catchSIGTERM(signal) bind(C)
+subroutine catchSIGINT(signal) bind(C)
 
   integer(C_INT), value :: signal
 
 
   print'(a,i0)', ' received signal ',signal
-  call signals_setSIGTERM(.true.)
+  call signals_setSIGINT(.true.)
 
-end subroutine catchSIGTERM
+end subroutine catchSIGINT
 
 
 !--------------------------------------------------------------------------------------------------
@@ -84,17 +81,17 @@ end subroutine catchSIGUSR2
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Set global variable signals_SIGTERM.
+!> @brief Set global variable signals_SIGINT.
 !--------------------------------------------------------------------------------------------------
-subroutine signals_setSIGTERM(state)
+subroutine signals_setSIGINT(state)
 
   logical, intent(in) :: state
 
 
-  signals_SIGTERM = state
+  signals_SIGINT = state
-  print*, 'set SIGTERM to',state
+  print*, 'set SIGINT to',state
 
-end subroutine signals_setSIGTERM
+end subroutine signals_setSIGINT
 
 
 !--------------------------------------------------------------------------------------------------

src/system_routines.f90

@@ -15,7 +15,7 @@ module system_routines
     getCWD, &
     getHostName, &
     getUserName, &
-    signalterm_C, &
+    signalint_C, &
     signalusr1_C, &
     signalusr2_C, &
     f_c_string, &
@@ -55,11 +55,11 @@ module system_routines
       integer(C_INT),                                  intent(out) :: stat
     end subroutine getUserName_C
 
-    subroutine signalterm_C(handler) bind(C)
+    subroutine signalint_C(handler) bind(C)
       use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
 
       type(C_FUNPTR), intent(in), value :: handler
-    end subroutine signalterm_C
+    end subroutine signalint_C
 
     subroutine signalusr1_C(handler) bind(C)
       use, intrinsic :: ISO_C_Binding, only: C_FUNPTR