search

materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
232 stars 57 forks source link

NVE ensemble is added #266

Closed kenko911 closed 1 month ago

kenko911 commented 1 month ago

Summary

NVE ensemble is added

Checklist

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install
coderabbitai[bot] commented 1 month ago

Walkthrough

The recent changes focus on enhancing the consistency of units in the PES training for MatGL and expanding the capabilities of molecular dynamics simulations. Specifically, the updates include the addition of the nve ensemble to the available options in the ase.py module and corresponding tests. This ensures that the code aligns with MatGL's requirements and supports a broader range of molecular dynamics simulations.

Changes

File Change Summary
README.md Updated to emphasize the importance of consistent units in PES training for MatGL.
src/.../ext/ase.py Added VelocityVerlet import, expanded ensemble options, and included a new block for nve.
tests/.../test_ase.py Modified test_molecular_dynamics function to include nve in the ensemble list.
Recent Review Details **Configuration used: .coderabbit.yaml** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between ce75f36178b098f46cb8a5daae97effc81c863a8 and 06998e5fbda20c07fa14a19632430717d26cbf9b.
Files selected for processing (3) * README.md (1 hunks) * src/matgl/ext/ase.py (4 hunks) * tests/ext/test_ase.py (1 hunks)
Additional Context Used
LanguageTool (4)
README.md (4)
Near line 17: Style-wise, it’s not ideal to insert an adverb (‘consistently’) in the middle of an infinitive construction (‘to deliver’). Try moving the adverb to avoid split infinitives. Context: ...s. Graph deep learning models have been shown to consistently deliver exceptional performance as surrogate models for the prediction ... --- Near line 42: The phrase ‘in future’ is British English. Did you mean: “in the future”? Context: ...atGL team as well as other contributors in future.