Q-Chem's TaskDoc.from_directory() function does not properly parse the enthalpy or entropy from a standard frequency calculation. This is true for Q-Chem 6.0 (i.e. is unrelated to the 6.1.1 problems).
The "frequency_modes" are also not reported --- it is unclear to me if that is the same root cause or not.
from emmet.core.qc_tasks import TaskDoc
td = TaskDoc.from_directory('.').model_dump()
print(td["output"]["enthalpy"]) # prints None
print(td["output"]["entropy"]) # prints None
print(td["output"]["frequency_modes"]) # prints None
Problem
Q-Chem's
TaskDoc.from_directory()function does not properly parse the enthalpy or entropy from a standard frequency calculation. This is true for Q-Chem 6.0 (i.e. is unrelated to the 6.1.1 problems).The "frequency_modes" are also not reported --- it is unclear to me if that is the same root cause or not.
freq.zip
Proposed Solution
N/A
Alternatives
CC @rdguha1995