surface-construct 0.10.2__tar.gz → 0.10.3__tar.gz

{surface_construct-0.10.2/surface_construct.egg-info → surface_construct-0.10.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: surface_construct
-Version: 0.10.2
+Version: 0.10.3
 Summary: Surface termination construction especially for complex model, such as oxides or carbides.
 Home-page: https://gitee.com/pjren/surface_construct/
 Author: ren

{surface_construct-0.10.2 → surface_construct-0.10.3}/setup.py

@@ -15,7 +15,7 @@ install_requires = [
 
 setup(
     name='surface_construct',
-    version='0.10.2',
+    version='0.10.3',
     packages=find_packages(),
     url='https://gitee.com/pjren/surface_construct/',
     license='GPL',

{surface_construct-0.10.2 → surface_construct-0.10.3}/surface_construct/structures/surface_grid.py

@@ -399,13 +399,6 @@ class SurfaceGrid:
 
         self.atoms = atoms
         self.subtype = subtype
-        if self.subtype == 'slab':
-            self.pbc = [True, True, False]
-        elif self.subtype == 'cluster':
-            self.pbc = [False, False, False]
-        else:
-            self.pbc = self.atoms.pbc
-
         num_set = set(self.atoms.numbers)
         num_list = list(self.atoms.numbers)
         self.species = sorted([(num, num_list.count(num)) for num in num_set], key=lambda x: x[0])
@@ -473,6 +466,15 @@ class SurfaceGrid:
         # 格点向量化
         self.vectorize()
 
+    @property
+    def pbc(self):
+        if self.subtype == 'slab':
+            return [True, True, False]
+        elif self.subtype == 'cluster':
+            return [False, False, False]
+        else:
+            return self.atoms.pbc
+
     def gridize(self, **kwargs):
         """
         格点化。
@@ -485,6 +487,7 @@ class SurfaceGrid:
         if subtype is None:
             subtype = 'slab' # default is slab
         self.subtype = subtype
+
         gridgen = GridGenerator(self.atoms,
                                 interval=self.interval, subtype=subtype, rads=self.rads, rsub=self.rsub)
         self._gridgen = gridgen

{surface_construct-0.10.2 → surface_construct-0.10.3/surface_construct.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: surface_construct
-Version: 0.10.2
+Version: 0.10.3
 Summary: Surface termination construction especially for complex model, such as oxides or carbides.
 Home-page: https://gitee.com/pjren/surface_construct/
 Author: ren

{surface_construct-0.10.2 → surface_construct-0.10.3}/tests/test_surface_grid.py

@@ -111,7 +111,7 @@ class TestSurfaceGrid:
         # This a large surface, contain about 75K points.
         atoms = ase.io.read('atoms_files/POSCAR_In2O3_110')
         superatoms = atoms.repeat([2,2,1])
-        sg_obj = SurfaceGrid(superatoms, interval=0.2, ads_num=6, lpca=False)
+        sg_obj = SurfaceGrid(superatoms, interval=0.1, ads_num=6, lpca=False)
         sg_obj.gridize(subtype='slab')
         Lga = sg_obj._Lga
         print(Lga.shape)