v0.1.4
This release mainly cleans up the code (e.g. Graph creation) and adds docstrings. It also introduces a function to parse VASP outputs for training CHGNet.
Minor bug fixes:
- CHGNet detault initialization now matches pretrained model
- energy_loss_ratio now functions correctly
- GraphData now functions correctly
What's Changed
- More
ruff
by @janosh in #31 - Fix arg-type annotations missing
None
by @janosh in #33 - Use PyPI trusted publishing in CI
release
job by @janosh in #36 - Drop
jupyter-dash
and update CTK relax viewer by @janosh in #37
Full Changelog: v0.1.03...v0.1.04