Update scipy to 1.16.3 (#395) * Update pyproject.toml * Update environment.yml * Update environment-mpich.yml * Update environment-openmpi.yml

Follow Python standard packaging guidelines (#389) 

Bump mpi4py from 4.1.0 to 4.1.1 (#387) * Bump mpi4py from 4.1.0 to 4.1.1 Bumps [mpi4py](https://github.com/mpi4py/mpi4py) from 4.1.0 to 4.1.1. - [Release notes](https://github.com/mpi4py/mpi4py/releases) - [Changelog](https://github.com/mpi4py/mpi4py/blob/master/CHANGES.rst) - [Commits](mpi4py/mpi4py@4.1.0...4.1.1) --- updated-dependencies: - dependency-name: mpi4py dependency-version: 4.1.1 dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <support@github.com> * [dependabot skip] Update environment * Update environment-mpich.yml * Update environment-openmpi.yml * Update environment.yml * Update pyproject.toml * Update environment-mpich.yml --------- Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> Co-authored-by: github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com> Co-authored-by: Jan Janssen <jan-janssen@users.noreply.github.com>

Update numpy to 2.3.3 and scipy to 1.16.2 (#384) * Update pyproject.toml * Update environment.yml * Update environment-mpich.yml * Update environment-openmpi.yml

Test macos (#381) * Test macos * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix test * skip on mac * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix * close lmp --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Downgrade old LAMMPS tests (#378) * Downgrade old LAMMPS tests * call individual tests

Use executorlib directly (#371) * Use executorlib directly * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix ruff * error handling * use contextlib * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix tests * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fixes * extend tests * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * get_result() function * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * clean up * increase coverage * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * remove old interface * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * add backend test * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix test * more tests * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * use more recent lammps version for old tests * relax mpi4py * downgrade lammps * downgrade once more * working version * fix mpi4py * add test for installed packages * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * add test for command * fix test * test get_file * extend test for extract_atom * provide executor as additional argument * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix import * use more recent version of executorlib * remove broadcast * support for external executor * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Fix deployment (#361) 

Remove all restrictions to MPI rank zero (#353) 

Exception handling (#343) * Handle Lammps crashing * Add test case * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * bug fixes * break after error * clean up after test * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>