Bump pysqa from 0.3.0 to 0.4.1#35
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Bumps [pysqa](https://github.com/pyiron/pysqa) from 0.3.0 to 0.4.1. - [Release notes](https://github.com/pyiron/pysqa/releases) - [Commits](pyiron/pysqa@pysqa-0.3.0...pysqa-0.4.1) --- updated-dependencies: - dependency-name: pysqa dependency-version: 0.3.4 dependency-type: direct:development update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <support@github.com>
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May 15, 2026
PR #41 bumped ase to 3.28.0 and pandas to 3.0.2 to match what pwa 0.0.7 *allows*, but pyiron_lammps (any released version, including 0.5.4) caps ase at <=3.27.0 and pandas at <=3.0.0 -- both on PyPI and on conda-forge. Likewise pysqa 0.3.0 caps pandas at <=2.3.1. Result: every CI job that creates a conda env (test-alternate-env, build-docs, build-notebooks, coverage, benchmark-tests, pip-check, unit-tests/macos, pypi-release) failed with `libmamba Could not solve for environment specs`. Main has been red since 5701c50. Fix-forward: pull ase / pandas / scipy back to the largest values that satisfy ALL of {pwa 0.0.7, pyiron_lammps 0.5.4, pysqa 0.4.0}, and bump pyiron_lammps + pysqa themselves so the rest of the upgrade we already shipped doesn't have to revert: ase 3.28.0 -> 3.27.0 (cap from pyiron_lammps 0.5.4) pandas 3.0.2 -> 3.0.0 (cap from pyiron_lammps 0.5.4) scipy 1.17.1 -> 1.17.0 (cap from pyiron_lammps 0.5.4) pyiron_lammps 0.4.6 -> 0.5.4 (latest; needed to lift the conda pin `ase <=3.26.0` from 0.4.6) pysqa 0.3.0 -> 0.4.0 (latest; lifts pandas cap) Verified locally with `pixi add` against conda-forge: full env solves clean. API check for pyiron_lammps 0.5.4 vs the two functions pwl uses (`write_lammps_structure`, `parse_lammps_output_files`): - write_lammps_structure: only added a trailing optional kwarg `atom_type='atomic'`. Pwl call site at lammps.py:24-30 uses only the original kwargs. Backward-compatible. - parse_lammps_output_files: signature identical, output dict structure (generic.cells/positions/indices/energy_tot/forces/ pressures/steps) unchanged. Updated in lockstep across: - pyproject.toml (runtime + cluster extra) - .ci_support/environment.yml - .ci_support/lower-bound.yml - .binder/environment.yml - docs/environment.yml Supersedes #35 (pysqa) and #36 (pyiron_lammps) -- close after merge. Co-authored-by: Han Mai <ligerzerof@gmail.com> Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>
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Superseded by #42, which bumped |
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OK, I won't notify you again about this release, but will get in touch when a new version is available. If you'd rather skip all updates until the next major or minor version, let me know by commenting If you change your mind, just re-open this PR and I'll resolve any conflicts on it. |
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Bumps pysqa from 0.3.0 to 0.4.1.
Release notes
Sourced from pysqa's releases.
... (truncated)
Commits
8b54ce7Update pandas to 3.0.2 (#522)ebf0c2a[pre-commit.ci] pre-commit autoupdate (#521)64b9379Bump pydantic from 2.13.2 to 2.13.3 (#519)f5bb758[pre-commit.ci] pre-commit autoupdate (#520)d4829a6Bump pydantic from 2.13.1 to 2.13.2 (#518)beab629Bump pydantic from 2.13.0 to 2.13.1 (#517)fbbf7d4[pre-commit.ci] pre-commit autoupdate (#516)8fa3f67Update pydantic to 2.13.0 (#515)cd4c8b0Remote: Automatically manage known hosts keys (#451)3ab449aAdd Pydantic models for configuration validation (#510)