v0.2.0

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

• @AegisIK made their first contribution in #40

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