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Updates for v2022.1.0 including PM6-ORG #123

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merged 1 commit into from
Nov 15, 2023
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Updates for v2022.1.0 including PM6-ORG #123

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4 changes: 4 additions & 0 deletions HISTORY.rst
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Original file line number Diff line number Diff line change
@@ -1,6 +1,10 @@
=======
History
=======
2023.11.15 -- More updates for v2022.1.0
* Added PM6-ORG Hamiltonian to options
* Added other new data types for the AUX file.

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
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21 changes: 20 additions & 1 deletion mopac_step/metadata.py
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Expand Up @@ -38,6 +38,13 @@
"optimization": True,
"code": "mopac",
},
"PM6-ORG": {
"elements": "1-60,62-83",
"periodic": True,
"reactions": True,
"optimization": True,
"code": "mopac",
},
"PM6-D3": {
"description": (
"The PM6 Hamiltonian with Grimme's corrections for "
Expand Down Expand Up @@ -1505,13 +1512,25 @@
"type": "float",
"units": "kcal/mol/Å",
},
"GRADIENT_UPDATED": {
"GRADIENTS_UPDATED": {
"calculation": ["optimization"],
"description": "forces in trajectory",
"dimensionality": ["nsteps", [3, "n_atoms"]],
"type": "float",
"units": "kcal/mol/Å",
},
"VOIGT_STRESS": {
"description": "Voigt stress",
"dimensionality": [6],
"type": "float",
"units": "GPa",
},
"VOIGT_STRESS_UPDATED": {
"description": "Voigt stress in trajectory",
"dimensionality": [6],
"type": "float",
"units": "GPa",
},
"HEAT_CAPACITY_TOT": {
"calculation": ["thermodynamics", "vibrations"],
"description": "heat capacity",
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2 changes: 1 addition & 1 deletion mopac_step/optimization.py
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Expand Up @@ -83,7 +83,7 @@ def description_text(self, P=None):
text += "\n\n"

if self.is_expr(P["hamiltonian"]):
kwargs = {}
kwargs = {"Hamiltonian": "{{" + P["hamiltonian"] + "}}"}
else:
kwargs = {"Hamiltonian": P["hamiltonian"]}
text += seamm.standard_parameters.structure_handling_description(P, **kwargs)
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