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QChemDrone: fix Frequency parsing for single atoms #761

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merged 7 commits into from
Sep 20, 2022
Merged

QChemDrone: fix Frequency parsing for single atoms #761

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dc3c4f7
Merge branch 'main' of https://github.com/hackingmaterials/atomate
rkingsbury Nov 10, 2021
9608f0b
Update requirements.txt
rkingsbury Jun 2, 2022
d82d8a5
Update setup.py
rkingsbury Jun 2, 2022
03a6ef3
Merge branch 'main' of https://github.com/hackingmaterials/atomate
rkingsbury Jun 2, 2022
4a30109
Merge branch 'main' of https://github.com/rkingsbury/atomate
rkingsbury Jun 2, 2022
ba6b1ef
Merge branch 'main' of https://github.com/rkingsbury/atomate into main
rkingsbury Aug 8, 2022
7585c53
QChemDrone: fix freq parsing for single atoms
rkingsbury Aug 8, 2022
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3 changes: 2 additions & 1 deletion atomate/qchem/drones.py
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Expand Up @@ -232,7 +232,8 @@ def generate_doc(self, dir_name, qcinput_files, qcoutput_files, multirun):
]
if d["output"]["job_type"] in ["freq", "frequency"]:
d["output"]["frequencies"] = d_calc_final["frequencies"]
d["output"]["frequency_modes"] = d_calc_final["frequency_mode_vectors"]
# Note: for single-atom freq calcs, this key may not exist
d["output"]["frequency_modes"] = d_calc_final.get("frequency_mode_vectors", [])
d["output"]["enthalpy"] = d_calc_final["total_enthalpy"]
d["output"]["entropy"] = d_calc_final["total_entropy"]
if d["input"]["job_type"] in ["opt", "optimization", "ts"]:
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