Ecosyste.ms: Issues

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GitHub / shirtsgroup/physical_validation issues and pull requests

#245 - Bump conda-incubator/setup-miniconda from 2.2.0 to 3.0.4

Pull Request - State: open - Opened by dependabot[bot] 2 months ago
Labels: dependencies

#244 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: open - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

#243 - Bump conda-incubator/setup-miniconda from 2.2.0 to 3.0.3

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies

#242 - Bump conda-incubator/setup-miniconda from 2.2.0 to 3.0.2

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies

#241 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 1 comment

#240 - Bump github/codeql-action from 2 to 3

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 2 comments
Labels: dependencies

#239 - Bump actions/setup-python from 4 to 5

Pull Request - State: open - Opened by dependabot[bot] 7 months ago - 1 comment
Labels: dependencies

#238 - Bump conda-incubator/setup-miniconda from 2.2.0 to 3.0.1

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 2 comments
Labels: dependencies

#237 - Bump conda-incubator/setup-miniconda from 2.2.0 to 3.0.0

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 2 comments
Labels: dependencies

#236 - Bump conda-incubator/setup-miniconda from 2.2.0 to 2.3.0

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 1 comment
Labels: dependencies

#235 - Update CI

Pull Request - State: open - Opened by mattwthompson 8 months ago - 2 comments

#234 - Use GHA-compatible GROMACS builds in CI

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

#233 - GROMACS build issues causing CI failures

Issue - State: open - Opened by mattwthompson 9 months ago

#232 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 9 months ago - 1 comment

#231 - Bump codecov/codecov-action from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago - 2 comments
Labels: dependencies

#230 - Bump actions/checkout from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago
Labels: dependencies

#229 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 year ago - 1 comment

#228 - Clean up references to master branch

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

#227 - Remove references to LGTM

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

#226 - Remove references to LGTM

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

#225 - Rename default branch

Issue - State: closed - Opened by ptmerz over 1 year ago - 6 comments

#224 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

#223 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] over 1 year ago

#222 - Bump conda-incubator/setup-miniconda from 2.1.1 to 2.2.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#221 - Bump version to 1.0.5

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

#220 - Make physical_validation compatible to pymbar versions 3 and 4

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

#219 - Update supported Python versions

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

#218 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

#217 - pre-commit autoupdate an pin `pymbar <4`

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 2 years ago - 1 comment

#216 - Compatibility with pymbar 4

Issue - State: closed - Opened by ptmerz almost 2 years ago - 7 comments

#215 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 2 years ago - 1 comment

#214 - Bump actions/setup-python from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 2 comments
Labels: dependencies

#213 - Bump codecov/codecov-action from 2.1.0 to 3

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 6 comments
Labels: dependencies

#212 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 years ago - 1 comment

#211 - Bump actions/checkout from 2.4.0 to 3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#210 - Bump actions/setup-python from 2.3.2 to 3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#209 - Add pre-commit

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 5 comments

#208 - Bump actions/setup-python from 2.3.1 to 2.3.2

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#207 - Fix JOSS citations

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#206 - Fix DOI in JOSS paper reference

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#205 - Fix DOI metadata & bump version

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#204 - Bump version after JOSS review

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#203 - Joss paper

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#202 - Add info on LJ parameters used, and set cutoff distance in relation

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#201 - Address JOSS reviewer comments

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#200 - Bump version number to reflect documentation update

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#199 - Address reviewer comment: Add example of using MDAnalysis for trajectory

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#198 - Address JOSS reviewer comments

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#197 - Bump actions/setup-python from 2.3.0 to 2.3.1

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#196 - Fix kinetic energy regression plot

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#195 - Update paper.md

Pull Request - State: closed - Opened by mrshirts over 2 years ago - 2 comments

#194 - Bump actions/setup-python from 2.2.2 to 2.3.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#192 - Bump documentation version to 1.0.0

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#191 - Add installation instructions for conda

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#190 - Update misc configuration files with proper license and e-mail address

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#189 - Automatize doc/conf.py versions to simplify release process

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 2 comments

#188 - Fix lgtm.com analysis

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 2 comments

#187 - Fix documentation links, minor edits

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#186 - Clarify a sentence in documentation

Issue - State: closed - Opened by ptmerz over 2 years ago

#185 - Small documentation fixes

Pull Request - State: closed - Opened by ptmerz over 2 years ago

#184 - Fix documentation error

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 2 comments

#183 - Bump actions/checkout from 2.3.5 to 2.4.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 3 comments
Labels: dependencies

#182 - Enable muVT

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#180 - Prepare ObservableData for muVT

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#179 - Prepare ensemble data structure to accept muVT

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#178 - Allow multidimensional trajectories to skip preparation

Pull Request - State: closed - Opened by ptmerz over 2 years ago - 1 comment

#177 - Bump actions/checkout from 2.3.4 to 2.3.5

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#175 - Bump codecov/codecov-action from 2.0.2 to 2.1.0

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 1 comment
Labels: dependencies

#174 - Bump codecov/codecov-action from 2.0.2 to 2.0.3

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 4 comments
Labels: dependencies

#173 - Bump codecov/codecov-action from 1.5.2 to 2.0.2

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 1 comment
Labels: dependencies

#172 - Bump codecov/codecov-action from 1.5.2 to 2.0.1

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#171 - Bump codecov/codecov-action from 1.5.2 to 2.0.0

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 5 comments
Labels: dependencies

#170 - Bump codecov/codecov-action from 1.5.0 to 1.5.2

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 2 comments
Labels: dependencies

#169 - suggestions/additions for JOSS paper

Pull Request - State: closed - Opened by mrshirts about 3 years ago - 1 comment

#168 - Documentation suggestions

Issue - State: closed - Opened by mrshirts about 3 years ago - 1 comment

#167 - Update simulation_data.rst

Pull Request - State: closed - Opened by mrshirts about 3 years ago - 1 comment

#166 - make notebooks clearer

Pull Request - State: closed - Opened by mrshirts about 3 years ago - 4 comments

#165 - Update userguide.rst

Pull Request - State: closed - Opened by mrshirts about 3 years ago - 1 comment

#164 - Improve histogram binning

Pull Request - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#163 - Final check of the documentation

Pull Request - State: closed - Opened by wehs7661 about 3 years ago - 22 comments

#162 - Add nbsphinx to readthedocs build

Pull Request - State: closed - Opened by ptmerz about 3 years ago

#161 - Minor output improvements

Pull Request - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#160 - Remove deprecated linting option

Pull Request - State: closed - Opened by ptmerz about 3 years ago

#159 - Make LAMMPS units accessible

Pull Request - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#158 - Update docs and examples

Pull Request - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#157 - Add input check for units

Pull Request - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#156 - Bump codecov/codecov-action from 1 to 1.5.0

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#155 - Bump conda-incubator/setup-miniconda from 2 to 2.1.1

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#154 - Bump actions/checkout from 2 to 2.3.4

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#153 - Fix small output error

Pull Request - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#150 - Rename equipartition labels

Pull Request - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#147 - Encourage use of numpy arrays / flat file parser

Issue - State: closed - Opened by ptmerz about 3 years ago - 1 comment

#103 - Openmm parallel tempering example

Pull Request - State: closed - Opened by cwalker7 over 3 years ago - 8 comments

#98 - Test on Python 3.9

Pull Request - State: closed - Opened by mattwthompson over 3 years ago - 2 comments

#79 - Add dependabot

Pull Request - State: closed - Opened by mattwthompson over 3 years ago - 6 comments

#75 - String formatting issue in kinetic energy check_mean_std

Issue - State: closed - Opened by cwalker7 about 4 years ago - 3 comments