From 32ed98b27c44dbbfdcc491110771eadb06df8794 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Fri, 31 May 2024 22:41:41 +0200 Subject: [PATCH 1/3] add spyrmsdkit --- mdakits/spyrmsdkit/metadata.yaml | 52 ++++++++++++++++++++++++++++++++ 1 file changed, 52 insertions(+) create mode 100644 mdakits/spyrmsdkit/metadata.yaml diff --git a/mdakits/spyrmsdkit/metadata.yaml b/mdakits/spyrmsdkit/metadata.yaml new file mode 100644 index 00000000..883f252e --- /dev/null +++ b/mdakits/spyrmsdkit/metadata.yaml @@ -0,0 +1,52 @@ +project_name: spyrmsdkit + +authors: + - https://github.com/RMeli/spyrmsdkit/blob/main/AUTHORS.md + +maintainers: + - RMeli + +## str: a free form description of the mdakit +description: + spyrmsdkit allows to compute symmetry-corrected RMSDs with spyrmsd on MD trajectories + +## List(str): a list of keywords which describe the mdakit +keywords: + - spyrmsd + - RMSD + - symmetry-corrected RMSD + - drug discovery + +license: GPL-2.0-or-later + +project_home: https://github.com/RMeli/MYPROJECT/ + +documentation_home: https://spyrmsd.readthedocs.io + +documentation_type: API + +install: + - pip install spyrmsdkit + +src_install: + - pip install git+https://github.com/RMeli/spyrmsdkit@main + +import_name: spyrmsdkit + +python_requires: ">=3.10" + +## str: a specification for the range of MDAnalysis versions supported by this MDAKit +mdanalysis_requires: ">=2.0.0" + +run_tests: + - pytest --pyargs spyrmsdkit + +test_dependencies: + - mamba install pytest MDAnalysisTests + +development_status: Production + +publications: + - https://doi.org/10.1186/s13321-020-00455-2 + +changelog: https://github.com/RMeli/spyrmsdkit/blob/main/CHANGELOG.md From 5cc217ab1dc1257ee81e4355cbc6e3177e5f4dc5 Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Sat, 1 Jun 2024 00:18:29 +0200 Subject: [PATCH 2/3] Update metadata.yaml --- mdakits/spyrmsdkit/metadata.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/mdakits/spyrmsdkit/metadata.yaml b/mdakits/spyrmsdkit/metadata.yaml index 883f252e..42858462 100644 --- a/mdakits/spyrmsdkit/metadata.yaml +++ b/mdakits/spyrmsdkit/metadata.yaml @@ -25,8 +25,8 @@ documentation_home: https://spyrmsd.readthedocs.io documentation_type: API -install: - - pip install spyrmsdkit +#install: +# - pip install spyrmsdkit src_install: - pip install git+https://github.com/RMeli/spyrmsdkit@main From fd26df11f3b25990e93e100d1e130c6a92c8eb1b Mon Sep 17 00:00:00 2001 From: Rocco Meli Date: Fri, 28 Jun 2024 08:47:57 +0200 Subject: [PATCH 3/3] Update mdakits/spyrmsdkit/metadata.yaml --- mdakits/spyrmsdkit/metadata.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mdakits/spyrmsdkit/metadata.yaml b/mdakits/spyrmsdkit/metadata.yaml index 42858462..7c4129a3 100644 --- a/mdakits/spyrmsdkit/metadata.yaml +++ b/mdakits/spyrmsdkit/metadata.yaml @@ -19,7 +19,7 @@ keywords: license: GPL-2.0-or-later -project_home: https://github.com/RMeli/MYPROJECT/ +project_home: https://github.com/RMeli/spyrmsdkit/ documentation_home: https://spyrmsd.readthedocs.io