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gitesei
marked this pull request as draft
March 8, 2026 21:38
gitesei
marked this pull request as ready for review
August 18, 2026 09:14
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Thanks, does it strictly require python>=3.13? I think many users are still on python3.11 or python3.12. |
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Thank you, @sobuelow. I have changed the dependency to >=3.11 |
sobuelow
approved these changes
Aug 21, 2026
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The PDB format causes formatting issues for systems of more than 99,999 particles. To get around this, I’ve implemented PDBx/mmCIF support. With these changes, the topology is initially saved as a .cif file, which is then used downstream for simulation and analyses. The package needs to be installed in a new environment (Python>=3.11 + mdanalysis>=2.9 + mdtraj>=1.11).