aiida-lammps

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⬆️ Update sphinx-book-theme requirement from ~=1.0.1 to ~=1.1.2

3

Updates the requirements on [sphinx-book-theme](https://github.com/executablebooks/sphinx-book-theme) to permit the latest version. Release notes Sourced from sphinx-book-theme's releases. v1.1.2 (full changelog) Enhancements made ENH: bump version #818 (@​agoose77) Bugs fixed FIX: correct...

dependabot[bot]

Bumps [actions/checkout](https://github.com/actions/checkout) from 3.3.0 to 4.1.4. Release notes Sourced from actions/checkout's releases. v4.1.4 What's Changed Disable extensions.worktreeConfig when disabling sparse-checkout by @​jww3 in actions/checkout#1692 Add dependabot config by @​cory-miller in...

dependabot[bot]

LammpsPotential: adapt for using Nequip potentials

5

The current implementation cannot exploit other potentials, such as neural network potentials, in this case, coming from Nequip architecture. The implementation now is extended to be able to use this...

bastonero

Updates the requirements on [sphinx](https://github.com/sphinx-doc/sphinx) to permit the latest version. Release notes Sourced from sphinx's releases. Sphinx 7.3.7 Changelog: https://www.sphinx-doc.org/en/master/changes.html Changelog Sourced from sphinx's changelog. Release 7.3.7 (released Apr 19,...

dependabot[bot]

⬆️ Update pytest requirement from ~=7.4 to ~=8.1

2

Updates the requirements on [pytest](https://github.com/pytest-dev/pytest) to permit the latest version. Release notes Sourced from pytest's releases. 8.1.0 pytest 8.1.0 (2024-03-03) Features #11475: Added the new consider_namespace_packages{.interpreted-text role="confval"} configuration option, defaulting...

dependabot[bot]

[pre-commit.ci] pre-commit autoupdate

1

updates: - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](https://github.com/pre-commit/pre-commit-hooks/compare/v4.5.0...v4.6.0) - [github.com/astral-sh/ruff-pre-commit: v0.1.7 → v0.4.1](https://github.com/astral-sh/ruff-pre-commit/compare/v0.1.7...v0.4.1)

pre-commit-ci[bot]

Ruff is considerably faster, and the inclusion of mypy should help to make sure that everything is type safe. Something that can help with the code quality and avoid unintentional...

JPchico

Allow for other `pair_style`

2

Hello everyone, thanks a lot first of all for the great plugin. I just wanted to raise the following limitation. Suppose one wants to use other "custom" pair styles, e.g....

bastonero

Illegal fix_modify command for `fix_modify qeq energy yes`

1

For conda-forge/osx-64::lammps-2019.06.05-py36_openmpi_5 and later, an error is raised: ERROR: Illegal fix_modify command (src/fix.cpp:147) (posted question to [email protected] 'Using qeq/reax fix_modify energy in recent versions of LAMMPS')

chrisjsewell

:sparkles: Multiple potentials for a calculation

2

In the current implementation in the develop branch only one potential can be given for a calculation. This limits the flexibility of what can be done with the plugin. However,...

JPchico