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QCORR improvement- ignoring spurious input #189

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hklem opened this issue Feb 13, 2024 · 0 comments
Open

QCORR improvement- ignoring spurious input #189

hklem opened this issue Feb 13, 2024 · 0 comments

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@hklem
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hklem commented Feb 13, 2024

I was running QCORR with --files '*log' and didn't realize there was a non QM file with the .log ending in the same directory. Can we add a check to QCORR to identify if a file is a QM file, and ignore if it's not? Could add to the QCORR-run.dat file "{non_qm_calc_file}.log is not recognized as QM output, will be ignored." Especially since .log is such a common file ending.

Right now, the error that pops up is:

x  Potential cclib compatibility problem or no data found for file {non_qm_calc_file} (Termination = other, Error type = no_data)
File "/Users/hrk/git/aqme/aqme/qcorr_utils.py", line 394, in get_json_data
    if cclib_data["metadata"]["QM program"].lower().find("gaussian") > -1:
       ~~~~~~~~~~^^^^^^^^^^^^
KeyError: 'metadata'

And the code immediately stops there, and won't continue to process the remaining files in the directory.

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