Format/analysis/base.py #2
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…sis#4699) Bumps the github-actions group with 1 update: [pypa/gh-action-pypi-publish](https://github.com/pypa/gh-action-pypi-publish). Updates `pypa/gh-action-pypi-publish` from 1.9.0 to 1.10.0 - [Release notes](https://github.com/pypa/gh-action-pypi-publish/releases) - [Commits](pypa/gh-action-pypi-publish@v1.9.0...v1.10.0) --- updated-dependencies: - dependency-name: pypa/gh-action-pypi-publish dependency-type: direct:production update-type: version-update:semver-minor dependency-group: github-actions ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
…MDAnalysis#4692) * Moved index dimension check to initialisation, rather than indexing to more robustly catch Frankenatoms * Added improper atomgroup initialisation test * pep8 fixes * Added CHANGELOG info
* Fix MDAnalysis cron CI * Fix deployment workflow python and utility versions * Make sure we install mdakit dependencies using no-deps * Fix nightly wheel tests.
* Fixes MDAnalysis#4672 * Changes made in this Pull Request: - Parallelization of the class GNMAnalysis in analysis.gnm.py - Addition of parallelization tests (including fixtures in analysis/conftest.py) - update of CHANGELOG --------- Co-authored-by: Oliver Beckstein <[email protected]>
* Fixed high dimensional GroupBase indexing. * fixed pep8 issues * Removed sanitisation * Fix MDAnalysis#4687 -- rdkit values in azure CI (MDAnalysis#4688) * Investigate rdkit issue * Update azure-pipelines.yml * fix numpy 2.0 import block * fix imports * mark analysis.pca.PCA as not parallelizable (MDAnalysis#4684) - fix MDAnalysis#4680 - PCA explicitly marked as not parallelizable (at least not with simple split-apply-combine) - add tests - update CHANGELOG * disable gsd * disable gsd in azure * reduce timeout and set logical * fix azure * restore timeout to 200 --------- Co-authored-by: Matthew Davies <[email protected]> Co-authored-by: Irfan Alibay <[email protected]> Co-authored-by: Oliver Beckstein <[email protected]>
* Fixes MDAnalysis#4663 * Changes made in this Pull Request: - parallelization of the class BAT in analysis.bat.py - addition of parallelization tests (including fixtures in analysis/conftest.py) - update docs for analysis class - update of CHANGELOG
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Changes made in this Pull Request:
package/MDAnalysis/analysis/base.py