add test script

MaterSim · Dec 1, 2021 · 42533bd · 42533bd
1 parent 9c94abe
commit 42533bd
Showing 1 changed file with 15 additions and 0 deletions.
diff --git a/pyxtal/miscellaneous/test_get_csd.py b/pyxtal/miscellaneous/test_get_csd.py
@@ -0,0 +1,15 @@
+import warnings
+warnings.filterwarnings('ignore')
+
+from pyxtal import pyxtal
+from pyxtal.util import search_csd_entries_by_code
+
+c = pyxtal(molecular=True)
+for csd in ['ACSALA', 'TROXAN', 'TRIZIN', 'HXMTAM', 'PYRZIN', 
+            'PYRZOL', 'CYHEXO', 'CYTSIN', 'ADAMAN01', 'IMAZOL01', 
+            'URACIL', 'ACETAC', 'CYANAM01', 'FORMAM', 'SUCACB02',
+            'ECARBM01', 'XAFQAZ', 'KONTIQ', 'XATJOT', 'XAFQON']:
+    codes = search_csd_entries_by_code(csd)
+    for code in codes:
+        c.from_CSD(code)
+        print(c)