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added 30 commits
September 28, 2023 14:18
…"frozen atoms"] array.
… (PR has been submitted).
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Still need to write another test for the successful parsing of a gaussian log file with frozen atom flags. That test is currently commented out in test_qcorr. It was failing because the path to the json file was not being created... @jvalegre any idea why that could be? I wonder if it might be a cclib issue (I think cclib might be erroring out when parsing the successful log file). In this is the case, should we write into the aqme code try to parse with cclib and a backup option for when there is an exception? |
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