Oliver Beckstein
Oliver Beckstein
### Implement SPEC0 (instead of NEP29) * [SPEC0](https://scientific-python.org/specs/spec-0000/) describes minimal support for Python and other package versions across the eco-system * We already follow NEP29 which appears to be a...
Fixes #146 Changes made in this Pull Request: - removed travis.yml and ci/deploy_docs.sh (not needed anymore) - add GH actions test and doc deployment - test MDAnalysis >= 1.1.1,
### Expected behaviour pmda works with MDAnalysis 2.0.0 (or at least only installs MDA < 2.0 if it's not compatible) ### Actual behaviour I don't know — needs to be...
### Expected behaviour PMDA runs on all platforms that support MDAnalysis ### Actual behaviour Not sure if it runs on Windows... ### Currently version of MDAnalysis: (run `python -c "import...
CI becomes difficult to support for Python 2.7 (see PR #151 ) because there are no conda packages for MDA 1.1.1 and MDA 2.0 does not support Python 2 anyway....
Make a new release...
### Expected behaviour PMDA uses the serializable Universe in MDAnalysis ≥ 2.0.0 (PR https://github.com/MDAnalysis/mdanalysis/pull/2723) ### Actual behaviour Current code uses MDA 1.0.0 workaround
### Expected behaviour pmda can deal with any universe/trajectory that can be built with MDAnalysis ### Actual behaviour Fails with *TypeError* "TypeError: can't pickle generator objects" (see Stack trace below)...
The PMDA version of the new h-bond analysis code - raises ValueError - check `u.bonds` The serial version - raises NoDataError - checks u._topology.bonds in PR https://github.com/MDAnalysis/mdanalysis/pull/2572 This came out...
Fixes #76 Changes made in this Pull Request: - add scheduler tests - make it work for all schedulers PR Checklist ------------ - [x] Tests? - [ ] Docs? -...