Merge refactoring branch
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xiaochendu
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Jul 18, 2024
xiaochendu
commented
- Synchronize with MLMat private repo
… branch - make data paths more logical - merge changes from `pourbaix` branch but delete WIP Pourbaix sampling code - there might be some bugs because this code was written on my local machine
- refactor usable functions to `mcmc` folders - unify style; make it more modular - change docstrings to google format
- first Copilot-generated commit statement - write citation
- `calculators.py` and `clustering.py`
- correct units for latent space `clustering.py` script - fix `latent_space_clustering.ipynb`
- add dev dependencies - remove commented out code and unused files - stylistic changes
- fix doc typos - load from file to reduce code length - add docstring details
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