diff --git a/mdakits/pytim/metadata.yaml b/mdakits/pytim/metadata.yaml new file mode 100644 index 00000000..fe704821 --- /dev/null +++ b/mdakits/pytim/metadata.yaml @@ -0,0 +1,103 @@ +## str: name of the project (the respository name) +project_name: pytim + +## List(str): a link to the authors file (preferred) or a list of authors +authors: + - https://github.com/Marcello-Sega/pytim/blob/main/AUTHORS.md + +## List(str): a list of maintainers +## Please note these _must_ be GitHub handles +## The maintainers will be tagged in issues if their MDAKit is failing. +maintainers: + - Marcello Sega + +## str: a free form description of the mdakit +description: + (Provides several methods for the detection of fluid interfaces and analysis of their properties) + +## List(str): a list of keywords which describe the mdakit +keywords: + - Surface analysis + - Intrinsic properties + +## str: the license the mdakit falls under +## See https://spdx.org/licenses/ for valid license specifiers +license: GPL-3.0-or-later + +## str: the link to the project's code +## Please note that this is not limited to GitHub! Can be Gitlab, etc.. +project_home: https://github.com/Marcello-Sega/pytim/ + +## str: the link to the project's documentation +documentation_home: https://marcello-sega.github.io/pytim/ + +## str: the type of documentation available [UserGuide, API, README] +documentation_type: UserGuide + API + README + +#------------------------------------------------------------ +# Optional entries +#------------------------------------------------------------ +## List(str): a list of commands to use when installing the latest +## release of the code. Note: only one installation method can currently +## be defined. We suggest using mamba where possible (e.g. +## mamba -c conda-forge install pytim +## for a conda package installation). +## Here we use a simple PyPi installation: +install: + - pip install pytim + +## List(str): a list of commands to use when installing the mdakit from its +## source code. +src_install: + - pip install git+https://github.com/Marcello-Sega/pytim@master + +## str: the package name used to import the mdakit +import_name: pytim + +## str: a specification for the range of Python versions supported by this MDAKit +python_requires: ">=3.8" + +## str: a specification for the range of MDAnalysis versions supported by this MDAKit +mdanalysis_requires: ">=2.0.0" + +## List(str): a list of commands to use when attempting to run the MDAKit's tests +## If you package your tests inside your package then you can typically use the +## pytest --pyargs MYPACKAGE +## command as shown below. +## Otherwise you need to include commands to make the tests available. +## For example, if the tests are in the repository at the top level under `./tests`: +## First use `git clone latest` to either clone the top commit for "development code" checks or check out +## the latest tag for "latest release" checks. Then then run pytest: +## - git clone latest +## - pytest -v ./tests +## Feel free to ask for advice on your pull request! +run_tests: + - pytest pytim/*py pytim/observables/*py pytim/datafiles/*py --doctest-modules + +## List(str): a list of commands to use to install the necessary dependencies required +## to run the MDAKit's tests. +## The default below _might_ be sufficient or you might not even need MDAnalysisTests: +## make sure that it is appropriate for how you run tests. +test_dependencies: + - pip install mdtraj "pytest==8.1.1" "codecov==2.1.13" "pytest-cov==5.0.0" + +## str: the organisation name the MDAKit falls under +project_org: Marcello-Sega + +## str: the development status of the MDAKit +## See https://pypi.org/classifiers/ for development status classifiers. +development_status: Production/Stable + +## List(str) a list of publications to cite when using the MDAKit +## Links to scientific publications or stable URLs (typically of the form +## https://doi.org/ or to a preprint server) +publications: + - https://doi.org/10.1002/jcc.25384 + - https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.25384 + +## str: a link to the MDAKit's community (mailing list, github discussions, etc...) +#community_home: URL + +## str: a link to the MDAKit's changelog +#changelog: https://github.com/Marcello-Sega/pytim/blob/main/CHANGELOG.md +