Updated spglib to v1.14.1

c/_spglib.c

@@ -391,7 +391,7 @@ static PyObject * py_get_dataset(PyObject *self, PyObject *args)
   PyList_SetItem(array, n, PYUNICODE_FROMSTRING(dataset->pointgroup_symbol));
   n++;
 
-  assert(n != len_list);
+  assert(n == len_list);
 
   spg_free_dataset(dataset);
 

c/spglib/determination.c

@@ -148,7 +148,7 @@ static DataContainer * get_spacegroup_and_primitive(const Cell * cell,
       debug_print_matrix_d3(container->primitive->cell->lattice);
 
       if ((container->spacegroup = spa_search_spacegroup(
-             container->primitive->cell,
+             container->primitive,
              hall_number,
              container->primitive->tolerance,
              container->primitive->angle_tolerance)) != NULL) {

c/spglib/primitive.c

@@ -92,6 +92,7 @@ Primitive * prm_alloc_primitive(const int size)
   primitive->size = size;
   primitive->tolerance = 0;
   primitive->angle_tolerance = -1.0;
+  primitive->orig_lattice = NULL;
 
   if (size > 0) {
     if ((primitive->mapping_table = (int*) malloc(sizeof(int) * size)) == NULL) {
@@ -122,6 +123,12 @@ void prm_free_primitive(Primitive * primitive)
       cel_free_cell(primitive->cell);
       primitive->cell = NULL;
     }
+
+    if (primitive->orig_lattice != NULL) {
+      free(primitive->orig_lattice);
+      primitive->orig_lattice = NULL;
+    }
+
     free(primitive);
   }
 }
@@ -259,6 +266,12 @@ static Primitive * get_primitive(const Cell * cell,
  found:
   primitive->tolerance = tolerance;
   primitive->angle_tolerance = angle_tolerance;
+  if ((primitive->orig_lattice =
+       (double (*)[3]) malloc(sizeof(double[3]) * 3)) == NULL) {
+    warning_print("spglib: Memory could not be allocated.");
+    return NULL;
+  }
+  mat_copy_matrix_d3(primitive->orig_lattice, cell->lattice);
   mat_free_VecDBL(pure_trans);
   pure_trans = NULL;
   return primitive;

c/spglib/refinement.c

@@ -153,7 +153,6 @@ static void measure_rigid_rotation(double rotation[3][3],
                                    SPGCONST double std_lattice[3][3]);
 static void get_orthonormal_basis(double basis[3][3],
                                   SPGCONST double lattice[3][3]);
-
 static SPGCONST int identity[3][3] = {
   { 1, 0, 0},
   { 0, 1, 0},
@@ -1540,5 +1539,4 @@ static void get_orthonormal_basis(double basis[3][3],
   }
 
   mat_transpose_matrix_d3(basis, basis_T);
-
 }

c/spglib_h/primitive.h

@@ -45,6 +45,7 @@ typedef struct {
   int size;
   double tolerance;
   double angle_tolerance;
+  double (*orig_lattice)[3]; /* 3x3 matrix */
 } Primitive;
 
 Primitive * prm_alloc_primitive(const int size);

c/spglib_h/spacegroup.h

@@ -66,7 +66,7 @@ typedef enum {
   R_CENTER,
 } Centering;
 
-Spacegroup * spa_search_spacegroup(const Cell * primitive,
+Spacegroup * spa_search_spacegroup(const Primitive * primitive,
                                    const int hall_number,
                                    const double symprec,
                                    const double angle_tolerance);

c/spglib_h/version.h

@@ -36,7 +36,7 @@
 #define __version_H__
 
 #define SPGLIB_MAJOR_VERSION 1
-#define SPGLIB_MINOR_VERSION 13
+#define SPGLIB_MINOR_VERSION 14
-#define SPGLIB_MICRO_VERSION 0
+#define SPGLIB_MICRO_VERSION 1
 
 #endif