Merge pull request #122 from molssi-seamm/dev

Updated for changes in MOPAC v2022.1.0
molssi-seamm · Nov 15, 2023 · 3fd1cf4 · 3fd1cf4
2 parents d6a3e0f + 1f3244d
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,10 @@
 =======
 History
 =======
+2023.11.14 -- Updated for MOPAC v2022.1.0
+ * MOPAC v2022.1.0 added GRADIENT_NORM_UPDATED to the AUX file. This updates adds it to
+ the results recognized by the plug-in
+
 2023.10.30 -- Updated to standard structure handling
  * Adds IUPAC names, InChI and InChIKey as possible names for configurations
  * Cleaned up output to be properly indented and laid out.

diff --git a/mopac_step/metadata.py b/mopac_step/metadata.py
@@ -1498,6 +1498,13 @@
  "type": "float",
  "units": "kcal/mol/Å",
  },
+ "GRADIENT_NORM_UPDATED": {
+ "calculation": ["optimization"],
+ "description": "current norm of the gradient",
+ "dimensionality": "scalar",
+ "type": "float",
+ "units": "kcal/mol/Å",
+ },
  "GRADIENT_UPDATED": {
  "calculation": ["optimization"],
  "description": "forces in trajectory",