ipyvasp 0.9.5__py2.py3-none-any.whl → 0.9.6__py2.py3-none-any.whl

ipyvasp/_version.py

@@ -1 +1 @@
-__version__ = "0.9.5"
+__version__ = "0.9.6"

ipyvasp/core/serializer.py

@@ -329,6 +329,22 @@ class PoscarData(Dict2Data):
         "Returns the symbols of the atoms in the poscar data without numbers"
         return np.array([lab.split()[0] for lab in self.labels])
     
+    @property
+    def G(self):
+        """Return metric tensor to be used with fractional coordinates.
+        
+        >>> D2 = points @ self.G @ points.T # assuming points is Nx3 numpy array, D2 is NxN matrix whose elements are dot product of coordinates in 3D space.
+        >>> assert (self.metric(points) == np.sqrt(np.diag(D2))).all()
+
+        Note: You can use `self.metric(points)` instead of doing a long operation like `np.sqrt(np.diag(points @ self.G @ points.T))`.
+        """
+        return self.basis @ self.basis.T  # becuase our vectors are row, transpose comes later
+    
+    def metric(self, points):
+        """Shortcut for `np.linalg.norm(self.to_cartesian(points),axis=<1 or 0>)`. `points` are assumed as fractional coordinates in `self.basis`.
+        """
+        return np.linalg.norm(self.to_cartesian(points),axis=1 if np.ndim(points) == 2 else 0)
+    
     def get_sites(self, type_or_indices, as_coords=False):
         "Shortcut method for `POSCAR.data.positions[POSCAR.data.types['name']]` or with regular indexing."
         points = self.coords if as_coords else self.positions

{ipyvasp-0.9.5.dist-info → ipyvasp-0.9.6.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: ipyvasp
-Version: 0.9.5
+Version: 0.9.6
 Summary: A processing tool for VASP DFT input/output processing in Jupyter Notebook.
 Home-page: https://github.com/massgh/ipyvasp
 Author: Abdul Saboor

{ipyvasp-0.9.5.dist-info → ipyvasp-0.9.6.dist-info}/RECORD

@@ -2,7 +2,7 @@ ipyvasp/__init__.py,sha256=rlorju9arMtHw1QRYPljday-PyZWJdSCxg4lw3g6t0Q,1409
 ipyvasp/__main__.py,sha256=eJV1TZSiT8mC_VqAeksNnBI2I8mKMiPkEIlwikbtOjI,216
 ipyvasp/_enplots.py,sha256=D38paN8zqZgluNAwmCwcocd7-_h_T0HTGolI1eBkDes,37484
 ipyvasp/_lattice.py,sha256=GxG0C4lwVGvBYIy3jwR1kahWR7L6kJlqjIiQGgESjcM,104135
-ipyvasp/_version.py,sha256=UvB3IZAWAs7vV6H9dpZvZPryrSNIyF5_bowVS4_YGFA,23
+ipyvasp/_version.py,sha256=DUP796j17_h9tFqkdOpSu_66sw_6eSK4S2hN7yd9i9o,23
 ipyvasp/bsdos.py,sha256=1rG68S-dLEYveIWGK7r8CRa7Qqlqno0l1ncfo2ocihk,30424
 ipyvasp/cli.py,sha256=aWFEVhNmnW8eSOp5uh95JaDwLQ9K9nlCQcbnOSuhWgw,6844
 ipyvasp/evals_dataframe.py,sha256=-sqxK7LPV6sYDO_XXmZ80FznOaXTkVdbqJKKvTUtMak,20637
@@ -15,11 +15,11 @@ ipyvasp/widgets.py,sha256=hwCviQn5NmxFz15DTS2nKKJ0kdBq8taGude46KNDOtU,46605
 ipyvasp/core/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 ipyvasp/core/parser.py,sha256=C3CaZsJbPME_ttYlYy4DXeOdL7dnkXs-cHRwFZL6bio,38058
 ipyvasp/core/plot_toolkit.py,sha256=3RoPsND5gPssBSfS5H4TjoZ2Qz7B97vpxeKadc2cRRs,36046
-ipyvasp/core/serializer.py,sha256=XpqnfVGsUXiN2CuVRPyqsSVouxRBO-UH6AnsHnPYvZY,36729
+ipyvasp/core/serializer.py,sha256=5QOc2BfGHuwWg3R6xXmdIxc2IwthCUZTEP_3a35GqjM,37623
 ipyvasp/core/spatial_toolkit.py,sha256=8DBYTiBFWJ7OBKuvOPw7UoEVCyNjJhSW0OcudjYZvAw,14748
-ipyvasp-0.9.5.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
-ipyvasp-0.9.5.dist-info/METADATA,sha256=Vfq6b9vA2i5LjHBcUTb8KkXkkCK3jldhXPNUm27MvsQ,2420
-ipyvasp-0.9.5.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
-ipyvasp-0.9.5.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
-ipyvasp-0.9.5.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
-ipyvasp-0.9.5.dist-info/RECORD,,
+ipyvasp-0.9.6.dist-info/LICENSE,sha256=F3SO5RiAZOMfmMGf1KOuk2g_c4ObvuBJhd9iBLDgXoQ,1263
+ipyvasp-0.9.6.dist-info/METADATA,sha256=HEf33s3Gzixg9EH62P9ypR6EunBxw2iws4tcVJGnw3Q,2420
+ipyvasp-0.9.6.dist-info/WHEEL,sha256=iYlv5fX357PQyRT2o6tw1bN-YcKFFHKqB_LwHO5wP-g,110
+ipyvasp-0.9.6.dist-info/entry_points.txt,sha256=C7m0Sjmr14wFjflCkWXLzr5N6-cQj8uJC9n82mUtzt8,44
+ipyvasp-0.9.6.dist-info/top_level.txt,sha256=ftziWlMWu_1VpDP1sRTFrkfBnWxAi393HYDVu4wRhUk,8
+ipyvasp-0.9.6.dist-info/RECORD,,