Merge master to fine_tuning #36
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Fix `train_nff.py` and `chgnet.py` import bugs
MACE requires the stress to be computed directly rather than through the 'stress volume'
Incorporated suggestions from @ajhoffman1229 and @swagataroy123
Suggestions from @ajhoffman1229 and @swagataroy123 incorporated
Based on the thread discussions with @swagata123 and @ajhoffman1229
Also made unit conversion consistent
maybe version mismatch?
merged additional keys
indentation fixed
Update stress calculation for MACE
Add CI pipeline
- ruff format - add docstrings and typing to all functions and classes where missing - update code style to conform with linter
Format code to almost comply with ruff / flake8
Specify numpy < 2 as a dependency
- add function that identifies the ASE version of the user and calls `Dynamics.run()` appropriately based on that version - update all calls to `Dynamics.run()` within the NFF `nvt.py` file
The test checks that the dynamics run properly (creating the output files correctly) and within a short period of time (to ensure that the default 100-million steps that the ASE dynamics uses by default does not occur).
Ase dynamics update
Co-authored-by: Copilot <[email protected]>
Merge `vssr_pourbaix`
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