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This collects various comments during the development of v2 that have yet to be addressed
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This is for an issue raised by Otero Calvi. See the cclib-devel post (https://sourceforge.net/p/cclib/mailman/message/36026056/) for details.
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https://cclib.github.io/data.html#details-of-current-implementation
The table here got all screwy :(
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I'm more than happy to improve the spec and/or the [`avogadro-cclib` plugin](https://github.com/OpenChemistry/avogadro-cclib)
One thing I note, is that the metadata is really inconsis…
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The writer has existed for a long time, but https://github.com/cclib/cclib/issues/789#issuecomment-1002230073 reminded me that we cannot read them yet.
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Hi,
I am completely newbie to CCLIB. I installed from tar file using PIP. After using the example from _How to parse and write_ webpage using my MOPAC output, I got the following error message:
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### Description of the bug
I really want to run this pipeline, however, I am facing several issues. First, with spades memory, I ran the assemblies out of the pipeline, and I tried to run the pipelin…
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See https://github.com/cclib/cclib/issues/1305#issuecomment-1902859195. Let's track everything here. I'll collect concrete numbers again, but I recall test time went from ~6 minutes to 5 hours on un…
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`cclib` 1.6 includes some of the fields we were adding in the subclass. Remove those and update requirements.
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I am attempting to GaussSum 3.0 to process UV and CD spectra from G16 output. The software has been set up on a system running Centos 7 with python 3.8.1 and the latest, at the time of writing this em…