Skip to content

Releases: CederGroupHub/chgnet

v0.2.2

12 Oct 16:33
Compare
Choose a tag to compare

Important Notes

v0.2.2 has a breaking change in model initialization from scratch i.e. chgnet = CHGNet(), to address #79.
The developer team is running another round of pretraining and the updated weights will be released in the next release.

For now, chgnet = CHGNet.load() loads same pretrained model as previous releases.
If user wants to load their own fine-tuned weights trained from previous releases, please do
chgnet = CHGNet.from_file("your_weights_path", mlp_out_bias=True)

What's Changed

Full Changelog: v0.2.1...v0.2.2

v0.2.1

19 Sep 21:32
Compare
Choose a tag to compare

More Supports for MD: LAMMPS and ASE-MD ⚡

Main updates in this release:

  1. Implemented support for Nose-Hoover thermostat with ASE MD, choice of thermostat is now an option. @BowenD-UCB @tsihyoung
  2. MD and structure optimization now defaults to CUDA with most available memory. Device selection is mostly automatic now. @BowenD-UCB
  3. MD now has option to generate hidden space features, allowing opportunity for post analysis. @AegisIK @BowenD-UCB
  4. LAMMPS interface has been implemented, more tests to go. #57 @advancesoftcorp
  5. NVE MD is implemented with ASE-MD. @BowenD-UCB
  6. Isolated atom now defaults to warning in MD and relaxer (previously raised an error). Makes MD more stable @BowenD-UCB
  7. VASP parser now checks electronic convergence at every ionic step. @BowenD-UCB
  8. Updated paper reference and citation. @janosh
  9. tests and minor bug-fix. @janosh @BowenD-UCB
  10. Publish pre-compiled wheels for all platforms to PyPI. @janosh

New Contributors

Full Changelog: v0.2.0...v0.2.1

v0.2.0

22 Jul 02:21
Compare
Choose a tag to compare

CHGNet is much faster now 🚀 🚀 🚀

Main updates in this release:

  1. Implement fast Cython graph converter in #40 by @AegisIK, yielding a 2 - 3x speed up in graph conversion depending on system size. Molecular dynamics now runs 1.5 - 2 x faster as well!

  2. CHGNet API docs went live at https://chgnet.lbl.gov 🎉 in #39 by @janosh

  3. Better tests and docstrings by @BowenD-UCB

All PRs since previous release

  • API Docs by @janosh in #39
  • Fix ValueError: ndarray is not C-contiguous CI errors by @janosh in #41
  • 2.4x avg speedup on PMG struct to CHGNET graph conversion by @AegisIK in #40
  • More descriptive names for single-letter variables by @janosh in #42
  • Fix ruff PERF203 + PERF401 violations by @janosh in #43
  • FIXED MEMORY LEAK in fast graph converter. Also cleaned up unneeded code. by @AegisIK in #44
  • Add CHGNet.todict method needed for ASE JSON serialization by @janosh in #49
  • Added garbage collection cyclic references turnoff for fast graph converter by @AegisIK in #50
  • Solved final memory leak in fast converter by @AegisIK in #51
  • Use MaterialsProject2020Compatibility to correct final energy in fine_tuning.ipynb by @janosh in #46

New Contributors

Full Changelog: v0.1.04...v0.2.0

v0.1.4

24 Jun 04:49
Compare
Choose a tag to compare

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:

  1. CHGNet detault initialization now matches pretrained model
  2. energy_loss_ratio now functions correctly
  3. 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

v0.1.2

06 May 08:32
Compare
Choose a tag to compare

The first published PyPI version. 🚀 📦

What's Changed

Full Changelog: v0.1.01...v0.1.02

v0.1.1

11 Apr 20:17
Compare
Choose a tag to compare

What's Changed

  • Add kwarg on_isolated_atoms: ignore | warn | error = error to CrystalGraphConverter.forward() by @janosh in #1
  • ruff + pre-commit by @janosh in #2
  • Report CHGNet device by @janosh in #3
  • Tests by @janosh in #4
  • Style, docstring and minor edits by @lbluque in #5
  • Refactor package setup by @janosh in #6
  • Use future type annotations by @janosh in #7
  • Packaging with pyproject.toml only by @lbluque in #8
  • Test CHGNet keyword combinations by @janosh in #9
  • Add test for predict_structure() by @janosh in #11
  • cleanup graph classes by @lbluque in #12
  • Add test_graph.py by @janosh in #13
  • Crystaltoolkit Relaxation Viewer by @janosh in #14
  • Relax viewer show dft energy by @janosh in #15
  • Plot force in Crystal Toolkit relaxation viewer by @janosh in #16
  • StructureData types and docs by @janosh in #17
  • Fix use_device not set correctly by @janosh in #18
  • Add readme table with "Open in Colab" badges for example notebooks by @janosh in #19
  • Add cell that installs CHGNet on Colab to example notebooks by @janosh in #20
  • Fix typo in filename tests/test_(crytalgraph -> crystal_graph).py by @janosh in #21
  • Use urllib to read example structure from GitHub raw URL if local file not found by @janosh in #22
  • Add tests/test_encoders.py by @janosh in #23
  • Add tests/test_converter.py by @janosh in #24

Full Changelog: v0.0.01...v0.1.01

initial release

01 Mar 08:00
Compare
Choose a tag to compare
initial release Pre-release
Pre-release

Initial release of CHGNet with the pre-trained weights.

Full Changelog: https://github.com/CederGroupHub/chgnet/commits/v0.0.01-beta