Benjamin Pritchard

Strange album grouping if group/TIT1 tag set

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**Describe the bug** If files have a song grouping tag set (TIT1 for ID3), albums end up being duplicated for each grouping. This is a bit odd, since a song's...

[WIP] Python 3.12 & 3.13 support

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## Description This PR makes the QCArchive packages 3.12 complient, and adds tests Currently blocked by 3.12 support for geometric. See https://github.com/leeping/geomeTRIC/issues/173 (see https://github.com/leeping/geomeTRIC/pull/174 for progress) ## Changelog description Add...

Currently, compute managers run commands in other environments with `conda run`. This does not work with micromamba, which does not have the `conda` command. Note that, at least on my...

A singlepoint calculation following an optimization is a very common use case. If we don't want to implement a generic workflow engine (which I'm not particularly fond of doing), having...

Also possibly including gaussian finite nucleus

Implement overlap integrals

People are probably going to like using the binaries rather than compiling themselves (partially due to the dependencies). It would be nice to have mac binaries, though.

Reading of input files and test files has been greatly improved by commit 98887f300ca836c0d8c3ac597914936096aae678, but is still fragile. That is, malformed files will often generate an incomprehensible error much later...

## Description Small improvement to how QCFractal servers start up. This change reducing the times an `SQLAlchemySocket` object need to be created (which can be somewhat expensive). Very minor, just...