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eljost / pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
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thermo module 'QCData' is not defined #286

Closed sespic closed 5 months ago

sespic commented 5 months ago

Running pysisthermo on any hessian.h5 file returns the following error:

line 30, in run_thermo: thermo = get_thermoanalysis_from_hess_h5(hess_h5, T=T, p=p, point_group=point_group) line 37, in get_thermoanalysis_from_hess_h5: qcd = QCData(thermo_dict, point_group=point_group) NameError: name 'QCData' is not defined

pysisyphus was installed with pip in an conda environment.

eljost commented 5 months ago

The optional thermoanalysis package is missing. I added a check/note regarding this package on the current dev branch. Currently, you can fix this by installing it, e.g. via

python -m pip install git+https://github.com/eljost/thermoanalysis
sespic commented 5 months ago

Thanks for the quick reply, it works perfectly!!!