v0.1.4

🚀 New Models

Checkout new available recipes for MACE-MPA-0, 7net-mf-ompa-mpa, orb-v3 and GRACE-2L-OMAT and their results at https://mlipx.readthedocs.io/en/latest/recipes.html.

🔁 MLIPX-Hub

All the data is now available from https://github.com/basf/mlipx-hub.

1. git clone https://github.com/basf/mlipx-hub
2. pip install mlipx
3. cd mlipx-hub && dvc pull
4. 🔥 add your model (https://mlipx.readthedocs.io/en/latest/concept/models.html)
5. make a PR to the MLIPX Hub.
6. See your results in the documentation 🥳

What's Changed

• bump version by @PythonFZ in #43
• use mlipx-hub by @PythonFZ in #47
• add orca by @PythonFZ in #48
• prompt path to orca and add orca as model by @PythonFZ in #49
• Update pyproject.toml by @PythonFZ in #50
• add orca by @PythonFZ in #51
• ensure plotly customdata is JSON serializeable by @PythonFZ in #53
• rollback and update pre-commit config by @PythonFZ in #55
• migrate to uv by @PythonFZ in #58
• fix missing dvc pull by @PythonFZ in #59
• Update .readthedocs.yaml by @PythonFZ in #60
• Update .readthedocs.yaml by @PythonFZ in #61
• constraint sphinx version waiting for nbsphinx bugfix by @PythonFZ in #62
• Update conf.py by @PythonFZ in #63
• support new mlipx-hub structure by @PythonFZ in #64
• fix file path by @PythonFZ in #65
• remove examples in favour of mlipx-hub by @PythonFZ in #67
• Add newer models, improve packaging by @PythonFZ in #68
• update zntrack by @PythonFZ in #69

Full Changelog: v0.1.3...v0.1.4

v0.1.3

🚀 New Features

• added recipe for comparing adsorption energies (https://mlipx.readthedocs.io/en/latest/recipes/adsorption.html) by @efako

What's Changed

• Update pyproject.toml by @PythonFZ in #28
• Update README.md by @PythonFZ in #29
• Update pyproject.toml by @PythonFZ in #30
• plugin support via entry points by @PythonFZ in #31
• save ref forces when comparing by @PythonFZ in #32
• Doc update by @sandipde in #35
• update line colors to grey, do not show plotly in notebooks by @PythonFZ in #36
• HowTo setup ZnDraw by @PythonFZ in #38
• add mattersim by @PythonFZ in #37
• fix mattersim url by @PythonFZ in #40
• create ads files by @efako in #34
• add adsorption energy to docs by @PythonFZ in #42

New Contributors

• @sandipde made their first contribution in #35
• @efako made their first contribution in #34

Full Changelog: v0.1.2...v0.1.3

v0.1.2

What's Changed

• quickstart by @PythonFZ in #9
• update docs by @PythonFZ in #10
• Update-readme by @PythonFZ in #12
• update E/V curve by @PythonFZ in #13
• update dependencies, update README by @PythonFZ in #14
• Update Documentation by @PythonFZ in #16
• update docs by @PythonFZ in #17
• Vibrations update by @PythonFZ in #15
• Update Phase and Pourbaix diagram by @PythonFZ in #19
• update docs by @PythonFZ in #18
• Pourbaix-fix by @PythonFZ in #20
• update README by @PythonFZ in #21
• Metrics Documentation by @PythonFZ in #22
• Docs-quickfix by @PythonFZ in #23
• fix rtd by @PythonFZ in #24
• fix make file, add README, add CI check by @PythonFZ in #25
• Update README.md by @PythonFZ in #26
• add main / models.py to docs by @PythonFZ in #27

Full Changelog: v0.1.1...v0.1.2

v0.1.1

What's Changed

• add StructureOptimization by @PythonFZ in #2
• add CLI by @PythonFZ in #3
• File IO by @PythonFZ in #4
• mlipx v0.1.1 by @PythonFZ in #7
• update docs by @PythonFZ in #8

Full Changelog: v0.1.0...v0.1.1

v0.1.0

What's Changed

• Initial Package Draft by @PythonFZ in #1

New Contributors

• @PythonFZ made their first contribution in #1

Full Changelog: https://github.com/basf/mlipx/commits/v0.1.0