From 61affcd1e0c1543f98e393c531e5d6d776a14440 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Thu, 26 Oct 2023 10:15:50 -0700 Subject: [PATCH 1/4] Added metadata for PathSimAnalysis MDAKit --- mdakits/pathsimanalysis/metadata.yaml | 44 +++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 mdakits/pathsimanalysis/metadata.yaml diff --git a/mdakits/pathsimanalysis/metadata.yaml b/mdakits/pathsimanalysis/metadata.yaml new file mode 100644 index 00000000..9d7324bd --- /dev/null +++ b/mdakits/pathsimanalysis/metadata.yaml @@ -0,0 +1,44 @@ +project_name: PathSimAnalysis + +authors: + - https://github.com/MDAnalysis/PathSimAnalysis/blob/main/AUTHORS.md + +maintainers: + - ianmkenney + +description: + An MDAKit that calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff or Fréchet distances. + +keywords: + - similarity + - paths + - metrics + +license: GPL-2.0-or-later +project_home: https://github.com/MDAnalysis/PathSimAnalysis/ +documentation_home: https://mdanalysis.org/PathSimAnalysis +documentation_type: API + +install: + - pip install pathsimanalysis + +src_install: + - pip install git+https://github.com/MDAnalysis/PathSimAnalysis@main + +import_name: pathsimanalysis +python_requires: ">=3.9" +mdanalysis_requires: ">=2.0.0" + +run_tests: + - pytest --pyargs pathsimanalysis + +test_dependencies: + - mamba install pytest MDAnalysisTests + +project_org: MDAnalysis +development_status: Production/Stable + +publications: + - https://doi.org/10.1371/journal.pcbi.1004568 + +changelog: https://github.com/MDAnalysis/PathSimAnalysis/blob/main/CHANGELOG.md From 0403bb47e772fa69657cb53fce4d17e3715a3d6b Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Thu, 26 Oct 2023 11:00:39 -0700 Subject: [PATCH 2/4] Added orbeckst as maintainer --- mdakits/pathsimanalysis/metadata.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/mdakits/pathsimanalysis/metadata.yaml b/mdakits/pathsimanalysis/metadata.yaml index 9d7324bd..f998bb39 100644 --- a/mdakits/pathsimanalysis/metadata.yaml +++ b/mdakits/pathsimanalysis/metadata.yaml @@ -5,6 +5,7 @@ authors: maintainers: - ianmkenney + - orbeckst description: An MDAKit that calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff or Fréchet distances. From 855e6905979082202515a3fba52cb1b02e813317 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Thu, 26 Oct 2023 11:13:45 -0700 Subject: [PATCH 3/4] Added IAlibay as maintainer --- mdakits/pathsimanalysis/metadata.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/mdakits/pathsimanalysis/metadata.yaml b/mdakits/pathsimanalysis/metadata.yaml index f998bb39..bb822727 100644 --- a/mdakits/pathsimanalysis/metadata.yaml +++ b/mdakits/pathsimanalysis/metadata.yaml @@ -6,6 +6,7 @@ authors: maintainers: - ianmkenney - orbeckst + - IAlibay description: An MDAKit that calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff or Fréchet distances. From f5df1f94aad75eb7dc6f2cd030d25d3a126aa345 Mon Sep 17 00:00:00 2001 From: Ian Kenney Date: Mon, 30 Oct 2023 14:52:44 -0700 Subject: [PATCH 4/4] Added lilyminium as a maintainer --- mdakits/pathsimanalysis/metadata.yaml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/mdakits/pathsimanalysis/metadata.yaml b/mdakits/pathsimanalysis/metadata.yaml index bb822727..200a4e6d 100644 --- a/mdakits/pathsimanalysis/metadata.yaml +++ b/mdakits/pathsimanalysis/metadata.yaml @@ -4,9 +4,10 @@ authors: - https://github.com/MDAnalysis/PathSimAnalysis/blob/main/AUTHORS.md maintainers: + - IAlibay - ianmkenney + - lilyminium - orbeckst - - IAlibay description: An MDAKit that calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff or Fréchet distances.