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Hi
I am having issues running propkatraj and I think it's related to my local propkatraj or Propka installation because the error I get is
AttributeError: module 'propkatraj' has no attribute …
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Remove fast-math compiler flag
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There is a strange orphan directory with some `janin` data that we should move to be with the rest of the test data.
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## Expected behavior ##
If you want a local bibliography in similarity.py, the correct directives to use are actually `footbibliography` and `footcite`. `cite` and `bibliography` are to be used…
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## Is your feature request related to a problem? ##
The 2.4.0 release will happen roughly around the end of the community comment period for the MDAnalysis relicensing effort.
After this, **should…
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How do I visualise (and, generally, extract) trajectories generated during an openfe run? I assume they are saved in the checkpoint.nc files, in a similar fashion as in Perses. Would something similar…
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## Is your feature request related to a problem? ##
Having RTD online makes it a lot easier to preview and debug documentation. Many of our repos have RTD and there's already a config file in thi…
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See https://peps.python.org/pep-0594/#xdrlib will be removed in py3.13
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Follow-up from https://github.com/MDAnalysis/mdanalysis/pull/4249#issuecomment-1696077930
As per: https://github.com/MDAnalysis/mdanalysis/pull/4249#issuecomment-1696077930
The limits of Dielect…
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When the superclass for atomistic parsers was implemented it changed the way that Gromacs system references are being assigned. Before the calculation and system lists were being matched by time (if a…