Merge pull request #37 from molssi-seamm/dev

Minor update due to changes in molsystem
molssi-seamm · Dec 7, 2024 · 9514e0b · 9514e0b
2 parents 425f60e + 159e503
commit 9514e0b
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,10 @@
 =======
 History
 =======
+2024.12.7 -- Minor update due to changes in molsystem
+   * The molsystem was updated to improve the handling of properties. This required
+     changes in this module to match the new molsystem.
+
 2024.10.15 -- Bugfix: error if used in a loop and previous directories deleted.
    * The code crashed if called with a loop in the flowchart, and the last directory of
      a previous loop iteration was deleted before running the next iteration.

diff --git a/psi4_step/energy.py b/psi4_step/energy.py
@@ -418,7 +418,7 @@ def analyze(self, indent="", data={}, out=[]):
         system, configuration = self.get_system_configuration()
         obConversion = openbabel.OBConversion()
         obConversion.SetOutFormat("sdf")
-        obMol = configuration.to_OBMol(properties="all")
+        obMol = configuration.to_OBMol(properties="*")
         title = f"SEAMM={system.name}/{configuration.name}"
         obMol.SetTitle(title)
         sdf = obConversion.WriteString(obMol)