New crystalform and assemblies documentation

xchem · Oct 23, 2023 · 5623397 · 5623397
1 parent 6da5099
commit 5623397
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/xchemalign/xchemalign/aligner.py b/xchemalign/xchemalign/aligner.py
@@ -173,6 +173,10 @@ def __init__(self, version_dir, metadata, xtalforms, assemblies, logger=None):
             self.xtalforms_file = Path(xtalforms)
         else:
             self.xtalforms_file = self.base_dir / Constants.XTALFORMS_FILENAME  # e.g. path/to/xtalforms.yaml
+        if assemblies:
+            self.assemblies_file = Path(assemblies)
+        else:
+            self.assemblies_file = self.base_dir / Constants.ASSEMBLIES_FILENAME
         if logger:
             self.logger = logger
         else: