Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Bump chgnet from 0.3.8 to 0.4.0 #990

Merged
merged 16 commits into from
Oct 6, 2024
Merged

Bump chgnet from 0.3.8 to 0.4.0 #990

merged 16 commits into from
Oct 6, 2024

Commits on Sep 26, 2024

  1. Bump chgnet from 0.3.8 to 0.4.0 

    Bumps [chgnet](https://github.com/CederGroupHub/chgnet) from 0.3.8 to 0.4.0.
- [Release notes](https://github.com/CederGroupHub/chgnet/releases)
- [Commits](CederGroupHub/chgnet@v0.3.8...v0.4.0)

---
updated-dependencies:
- dependency-name: chgnet
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
    @dependabot
    dependabot[bot] authored Sep 26, 2024
    Configuration menu
    Copy the full SHA
    83d2bb9 View commit details
    Browse the repository at this point in the history

Commits on Sep 29, 2024

  1. strict-forcefields bump torch==2.2.1 -> 2.4.1 for chgnet compat

    @janosh
    janosh authored Sep 29, 2024
    Configuration menu
    Copy the full SHA
    027ad34 View commit details
    Browse the repository at this point in the history

  2. bump pymatgen==2024.6.10 -> 2024.9.10 in strict

    @janosh
    janosh authored Sep 29, 2024
    Configuration menu
    Copy the full SHA
    ba4c6b2 View commit details
    Browse the repository at this point in the history

  3. fix test_lennard_jones_static_maker

    @janosh
    janosh committed Sep 29, 2024
    Configuration menu
    Copy the full SHA
    1e8d8b7 View commit details
    Browse the repository at this point in the history

  4. fix test_gfn_xtb_static_maker

    @janosh
    janosh committed Sep 29, 2024
    Configuration menu
    Copy the full SHA
    559800a View commit details
    Browse the repository at this point in the history

  5. bump lobsterpy==0.4.(5->9)

    @janosh
    janosh committed Sep 29, 2024
    Configuration menu
    Copy the full SHA
    5abb05b View commit details
    Browse the repository at this point in the history

Commits on Sep 30, 2024

  1. fix typo

    @janosh
    janosh committed Sep 30, 2024
    Configuration menu
    Copy the full SHA
    5f74213 View commit details
    Browse the repository at this point in the history

  2. skip failing m3gnet tests 

    FileNotFoundError: Cannot find DGL C++ graphbolt
        # libgraphbolt_pytorch_2.4.1.so
    @janosh
    janosh committed Sep 30, 2024
    Configuration menu
    Copy the full SHA
    f0aaa75 View commit details
    Browse the repository at this point in the history

  3. simplify supercell_matrix=np.array([-1, 1, 1, 1, -1, 1, 1, 1, -1]).re… 

    …shape((3, 3)) -> np.ones((3, 3)) - 2 * np.eye(3)
    @janosh
    janosh committed Sep 30, 2024
    Configuration menu
    Copy the full SHA
    07f2228 View commit details
    Browse the repository at this point in the history

Commits on Oct 3, 2024

  1. Merge branch 'main' into dependabot/pip/chgnet-0.4.0

    @janosh
    janosh authored Oct 3, 2024
    Configuration menu
    Copy the full SHA
    a53a907 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'main' into dependabot/pip/chgnet-0.4.0

    @janosh
    janosh authored Oct 3, 2024
    Configuration menu
    Copy the full SHA
    62f056f View commit details
    Browse the repository at this point in the history

Commits on Oct 6, 2024

  1. skip 3 more failing M3GNet tests 

    M3GNet requires DGL which is PyTorch 2.4 incompatible
raises "FileNotFoundError: Cannot find DGL C++ libgraphbolt_pytorch_2.4.1.so"
    @janosh
    janosh committed Oct 6, 2024
    Configuration menu
    Copy the full SHA
    569bc91 View commit details
    Browse the repository at this point in the history

  2. skip M3GNet in test_ml_ff_md_maker, add 7net

    @janosh
    janosh committed Oct 6, 2024
    Configuration menu
    Copy the full SHA
    853741e View commit details
    Browse the repository at this point in the history

  3. fix tests by using MLFF enum everywhere

    @janosh
    janosh committed Oct 6, 2024
    Configuration menu
    Copy the full SHA
    0800f3a View commit details
    Browse the repository at this point in the history

  4. this time?

    @janosh
    janosh committed Oct 6, 2024
    Configuration menu
    Copy the full SHA
    2e69df2 View commit details
    Browse the repository at this point in the history

  5. fix ValueError: Could not create ASE calculator. and improve error me… 

    …ssage
    @janosh
    janosh committed Oct 6, 2024
    Configuration menu
    Copy the full SHA
    178548c View commit details
    Browse the repository at this point in the history