Pourbaix #6
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Pourbaix #6
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- add `add_atom_group` and `remove_atom_group` functions - add "ads_group" to ase.Atoms.arrays
- populate ads_group correctly
- in `create_surface_formation_entries.py`
- use get_start_ads in mcmc/events/proposal.py
…ichiometry into `ComputedStructureEntry`
…_entries.py - this is still WIP
- `job_id` in `slab_batch.props` or `slab_batch.info`
…ns and add update function
…parsing and return statements
…ion and rename existing correction parameter
…g in surface formation script
…odel configuration options
…en relaxed_atoms are not present
…upport, and update output formats to PDF
…s for improved visualization
… options, and enhanced visual clarity - Now defaults fit well on US letter size
…oms and improve structure loading
- fix errors related to "utf-8" encodings
- update `README` with new commands and links - update `pyproject.toml` with new dependencies and versions - update `LICENSE` years
Install PyTorch first to avoid issues with torch_scatter
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Add ability to sample under aqueous electrochemical conditions