MDAnalysis/waterdynamics issues and pull requests

#41 - Switch to LGPLv2.1+

Pull Request - State: open - Opened by IAlibay 3 months ago - 4 comments

#40 - Bump python version to 3.13

Pull Request - State: open - Opened by fiona-naughton 3 months ago - 1 comment

#39 - Remove x86_64 env build pin

Pull Request - State: closed - Opened by IAlibay 7 months ago - 1 comment

#38 - Refactor waterorientation to standard API

Pull Request - State: open - Opened by robinzyb 8 months ago - 1 comment

#37 - [CI] Remove exclusion of MDAnalysis "latest" and Python 3.12 from test matrix

Issue - State: open - Opened by IAlibay 10 months ago

#36 - Update CI

Pull Request - State: closed - Opened by IAlibay 10 months ago - 2 comments

#35 - Update waterdynamics.py

Pull Request - State: closed - Opened by rodpollet 11 months ago - 4 comments

#34 - CI fails for Python 3.9

Issue - State: closed - Opened by orbeckst 11 months ago
Labels: bug, continuous integration

#33 - The lammps output file analyzes dipole Angle distribution of water

Issue - State: closed - Opened by zdxing1 about 1 year ago - 10 comments

#32 - Update CHANGELOG.md

Pull Request - State: closed - Opened by fiona-naughton about 1 year ago - 1 comment

#31 - Update CHANGELOG.md

Pull Request - State: closed - Opened by fiona-naughton about 1 year ago - 1 comment

#30 - Document conda-forge installation path in the README

Issue - State: closed - Opened by IAlibay about 1 year ago - 1 comment

#29 - Create py3.12 compatible minor release

Issue - State: closed - Opened by IAlibay about 1 year ago

#28 - Update deployment

Pull Request - State: closed - Opened by IAlibay about 1 year ago - 1 comment

#27 - Update waterdynamics to be Python 3.12 compatible

Issue - State: closed - Opened by IAlibay about 1 year ago

#26 - Clean up docs

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 3 comments

#25 - water dynamics without needing to order atom IDs

Issue - State: open - Opened by yjw0510 over 2 years ago - 2 comments

#24 - Parallel Computing of water dynamics analysis

Issue - State: open - Opened by robinzyb almost 2 years ago - 8 comments
Labels: wontfix

#23 - Input problem in WaterOrientationalRelaxation

Issue - State: open - Opened by alejob almost 6 years ago - 4 comments

#22 - Make waterdynamics stop behaviour the same as AnalysisBase

Issue - State: open - Opened by IAlibay over 4 years ago - 2 comments

#21 - add outputs to waterdynamics.AngularDistribution ?

Issue - State: open - Opened by yannclaveau over 3 years ago - 4 comments
Labels: enhancement

#20 - Refactor waterdynamics to use UpdatingAtomGroup and add benchmark.

Issue - State: open - Opened by hmacdope over 3 years ago - 1 comment

#19 - waterdynamics does NOT respect PBC

Issue - State: open - Opened by JosipL over 3 years ago - 10 comments

#18 - rewrite waterdynamics to use AnalysisBase

Issue - State: open - Opened by orbeckst over 1 year ago - 4 comments

#17 - Update deploy.yaml for OIDC

Pull Request - State: closed - Opened by IAlibay over 1 year ago - 5 comments

#16 - Py3.12 CI is broken

Issue - State: closed - Opened by IAlibay over 1 year ago - 1 comment

#15 - move narrative and example from API to main docs

Issue - State: closed - Opened by orbeckst over 1 year ago
Labels: documentation

#14 - release v1.0.0

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#13 - Removed old "version added" directives

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#12 - Updated AUTHORS.md

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#11 - Added docs badge to README

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#10 - Docs badge in README

Issue - State: closed - Opened by ianmkenney over 1 year ago

#9 - conda-forge package

Issue - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#8 - Added PyPI deployment workflow

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 4 comments

#7 - Updated AUTHORS

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#6 - Documentation rework

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#5 - Building docs from a PR

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 1 comment

#4 - Build docs with GitHub actions

Issue - State: closed - Opened by ianmkenney over 1 year ago
Labels: documentation

#3 - Move MDAnalysis code and tests to this repository

Pull Request - State: closed - Opened by ianmkenney over 1 year ago - 2 comments

#2 - Build documentation on Read the Docs for PRs

Issue - State: closed - Opened by ianmkenney over 1 year ago - 1 comment
Labels: documentation

#1 - Update authors

Issue - State: closed - Opened by ianmkenney over 1 year ago

GitHub / MDAnalysis/waterdynamics issues and pull requests