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Unpin rdkit, handle a few other installation issues.#207

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andrewtarzia merged 33 commits intoJelfsMaterialsGroup:masterfrom
andrewtarzia:unpin_rdkit
Dec 7, 2025
Merged

Unpin rdkit, handle a few other installation issues.#207
andrewtarzia merged 33 commits intoJelfsMaterialsGroup:masterfrom
andrewtarzia:unpin_rdkit

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@andrewtarzia andrewtarzia commented Oct 14, 2025

  1. Unpin numpy and rdkit
  2. Move installation of mdanalysis and openmm from conda (in just or github actions) into pyproject.toml
  3. Adding a logo also.
  4. Force sphinx-rtd-theme to >= 0.5.1 to allow for this theme in sphinx>9
  5. Found that we cannot use uv until openff moves to pypi
  6. Introduced Reintroduce openbabel dependency and tests when it is available in python >= 3.13 #208
  7. Handling Handle espaloma_charge dependancy issues #200
  8. Handling Make plane parameters accessible #205
  9. Cleaned up geometry comparison tests to use saved jsons. Which will need updating if rdkit versions change geometries again.

@andrewtarzia andrewtarzia changed the title Unpin rdkit. Unpin rdkit, handle a few other installation issues. Dec 6, 2025
@andrewtarzia andrewtarzia merged commit f01bb3c into JelfsMaterialsGroup:master Dec 7, 2025
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@andrewtarzia andrewtarzia deleted the unpin_rdkit branch December 7, 2025 12:58
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