Merge pull request #46 from pyscal/change_hcp

Change hcp
pyscal · Jul 11, 2024 · 7ff436b · 7ff436b
2 parents d765e1f + c2d39bf
commit 7ff436b
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Showing 3 changed files with 8 additions and 8 deletions.
diff --git a/.bumpversion.cfg b/.bumpversion.cfg
@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 3.2.5
+current_version = 3.2.6
 commit = True
 tag = True
 

diff --git a/setup.py b/setup.py
@@ -7,7 +7,7 @@
 
 setup(
     name='pyscal3',
-    version='3.2.5',
+    version='3.2.6',
     author='Sarath Menon',
     author_email='[email protected]',
     description='Python library written in C++ for calculation of local atomic structural environment',

diff --git a/src/pyscal3/data/structure_data.yaml b/src/pyscal3/data/structure_data.yaml
@@ -63,19 +63,19 @@ hcp:
   primitive:
     species: [1, 1]
     box: 
-      - [0.5, -0.866, 0.0]
-      - [0.5, 0.866, 0.0]
+      - [1.0, 0.0, 0.0]
+      - [-0.5, 0.866, 0.0]
       - [0.0, 0.0, 1.633]
     positions: 
-      - [0.3333333333333333, 0.6666666666666667, 0.25]
-      - [0.6666666666666667, 0.3333333333333333, 0.75]
+      - [0.0, 0.0, 0.0]
+      - [0.3334, 0.6667, 0.5]
 
 dhcp: 
   primitive:
     species: [1, 1, 1, 1]
     box: 
-      - [0.5, -0.866, 0.0]
-      - [0.5, 0.866, 0.0]
+      - [1.0, 0.0, 0.0]
+      - [-0.5, 0.866, 0.0]
       - [0.0, 0.0, 3.266]
     positions: 
       - [0.0, 0.0, 0.0]