simmate
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jacksund
The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.
This PR aims to add a custom fitness function to the evolutionary search app. Currently, the app only allows for energy per atom as the target value. The goal is...
### Describe the desired feature In some cases, the ELF and charge density can vary greatly between the spin-up and spin-down cases. This requires distinct methods from traditional BadELF or...
### Describe the desired feature The [Grid](src/simmate/apps/badelf/core/grid.py) class currently uses the from_file method from pymatgen to read in CHGCARs and ELFCARs, which takes too long. I would like to add...
### Describe the desired feature Rather than using the henkelman group's bader program which requires either docker or local install, it might be useful to switch to pybader. ### Additional...
Updates the requirements on [h5py](https://github.com/h5py/h5py) to permit the latest version. Commits c783fd1 Merge pull request #2509 from takluyver/rever-3.12.1 bf57057 Merge pull request #2508 from m-wrzr/doc-fix-broken-swmr-link e600aa1 Add release note for...
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Updates the requirements on [pytest](https://github.com/pytest-dev/pytest) to permit the latest version. Release notes Sourced from pytest's releases. 8.3.3 pytest 8.3.3 (2024-09-09) Bug fixes #12446: Avoid calling @property (and other instance descriptors)...