Merge remote-tracking branch 'origin' into dev

Updating for release
molssi-seamm · Jan 6, 2024 · 848b692 · 848b692
2 parents 54bfd6f + c4fce67
commit 848b692
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,7 @@
 =======
 History
 =======
+2024.1.2 -- Changes to allow running in containers.
 
 2023.8.23 -- Fix for installation of Psi4
    * Psi4 is now available on CondaForge, so install from there if requested.

diff --git a/psi4_step/psi4.py b/psi4_step/psi4.py
@@ -486,8 +486,8 @@ def run(self):
             config = configparser.ConfigParser()
             config.read(ini_dir / "psi4.ini")
 
+            # Get the default executor and run Psi4
             executor = self.flowchart.executor
-
             result = executor.run(
                 cmd=["{code}", "-n", f"{n_threads}"],
                 config=config,