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Create a top level directory for recipes on how to use cclib. These won't be tested so no dependencies will be introduced.
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I recently came across the parallel "Jumbo converters" in [ioChem-BD](https://docs.iochem-bd.org/en/latest/conversion-cml.html) for quantum chemistry code outputs to CML ([Java codebase](https://gitla…
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I haven't installed cclib and get an error message from the importer module. I think that Molara shouldn't depend so strictly on this module. Maybe add try/except blocks for the import statements?
@a…
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Things that absolutely must be done by March 30th, which is when I tag `v2.0a1` on the `main` branch no matter what. That's because of promises for certain functionality that will be in the paper.
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Hi -
I was looking to retrieve forces from Orca logfiles and noticed https://cclib.github.io/data_notes.html#grads describes `grads` as corresponding to forces. However, looking at the parser - ht…
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Hello! I have such error after ./cc_info.py -p /dev/cu.usbmodem1411
ERROR: Could not find CCLib_proxy device on port /dev/cu.usbmodem1411
I use Arduino UNO
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While trying to use goodvibes to parse the thermochemistry data from Gaussian output file for constrained geometry optimisation, the following error arises:
> Error output: [Gaussian TS_5coord_L2_s…
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This issue is inspired by a hotfix I quickly wrote to solve a strange openbabel import error, but I thought it was worth a wider discussion because of a few more issues that are worth addressing.
C…
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Hi,
I have found that when running geometry optimization of molecules with double letter elements `Cl`, `Br`, `Si` etc, the XTB parser skipps them when parsing atomcoords.
Step to reproduce
c…
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Hi here.
I was forced to relink `gpatch` from `/usr/local/Cellar/gpatch/2.7.6/bin/patch` to `/usr/bin/patch` on my macOS Ventura 13.6.7 because of errors during installation of several packages:
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