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| 1 | +#------------------------------------------------------------ |
| 2 | +# Required entries |
| 3 | +#------------------------------------------------------------ |
| 4 | +## str: name of the project (the respository name) |
| 5 | +project_name: MDANCE |
| 6 | + |
| 7 | +## List(str): a link to the authors file (preferred) or a list of authors |
| 8 | +authors: |
| 9 | + - https://github.com/mqcomplab/MDANCE/blob/main/AUTHORS.md |
| 10 | + |
| 11 | +## List(str): a list of maintainers |
| 12 | +## Please note these _must_ be GitHub handles |
| 13 | +## The maintainers will be tagged in issues if their MDAKit is failing. |
| 14 | +maintainers: |
| 15 | + - lexin-chen |
| 16 | + |
| 17 | +## str: a free form description of the mdakit |
| 18 | +description: |
| 19 | + flexible n-ary clustering package for Molecular Dynamics trajectories. |
| 20 | + |
| 21 | +## List(str): a list of keywords which describe the mdakit |
| 22 | +keywords: |
| 23 | + - clustering |
| 24 | + - machine-learning |
| 25 | + - algorithms |
| 26 | + - molecular-dynamics |
| 27 | + - protein-refinement |
| 28 | + |
| 29 | +## str: the license the mdakit falls under |
| 30 | +## See https://spdx.org/licenses/ for valid license specifiers |
| 31 | +license: MIT |
| 32 | + |
| 33 | +## str: the link to the project's code |
| 34 | +## Please note that this is not limited to GitHub! Can be Gitlab, etc.. |
| 35 | +project_home: https://github.com/mqcomplab/MDANCE |
| 36 | + |
| 37 | +## str: the link to the project's documentation |
| 38 | +documentation_home: https://mdance.readthedocs.io |
| 39 | + |
| 40 | +## str: the type of documentation available [UserGuide, API, README] |
| 41 | +documentation_type: UserGuide + API |
| 42 | + |
| 43 | +#------------------------------------------------------------ |
| 44 | +# Optional entries |
| 45 | +#------------------------------------------------------------ |
| 46 | +## List(str): a list of commands to use when installing the latest |
| 47 | +## release of the code. Note: only one installation method can currently |
| 48 | +## be defined. We suggest using mamba where possible (e.g. |
| 49 | +## mamba -c conda-forge install MYPROJECT |
| 50 | +## for a conda package installation). |
| 51 | +## Here we use a simple PyPi installation: |
| 52 | +install: |
| 53 | + - pip install mdance |
| 54 | + |
| 55 | +## List(str): a list of commands to use when installing the mdakit from its |
| 56 | +## source code. |
| 57 | +src_install: |
| 58 | + - pip install git+https://github.com/mqcomplab/MDANCE@main |
| 59 | + |
| 60 | +## str: the package name used to import the mdakit |
| 61 | +import_name: mdance |
| 62 | + |
| 63 | +## str: a specification for the range of Python versions supported by this MDAKit |
| 64 | +python_requires: ">=3.9" |
| 65 | + |
| 66 | +## str: a specification for the range of MDAnalysis versions supported by this MDAKit |
| 67 | +mdanalysis_requires: ">=2.0.0" |
| 68 | + |
| 69 | +## List(str): a list of commands to use when attempting to run the MDAKit's tests |
| 70 | +## If you package your tests inside your package then you can typically use the |
| 71 | +## pytest --pyargs MYPACKAGE |
| 72 | +## command as shown below. |
| 73 | +## Otherwise you need to include commands to make the tests available. |
| 74 | +## For example, if the tests are in the repository at the top level under `./tests`: |
| 75 | +## First use `git clone latest` to either clone the top commit for "development code" checks or check out |
| 76 | +## the latest tag for "latest release" checks. Then then run pytest: |
| 77 | +## - git clone latest |
| 78 | +## - pytest -v ./tests |
| 79 | +## Feel free to ask for advice on your pull request! |
| 80 | +run_tests: |
| 81 | + - git clone latest |
| 82 | + - pytest ./tests |
| 83 | + |
| 84 | +## List(str): a list of commands to use to install the necessary dependencies required |
| 85 | +## to run the MDAKit's tests. |
| 86 | +## The default below _might_ be sufficient or you might not even need MDAnalysisTests: |
| 87 | +## make sure that it is appropriate for how you run tests. |
| 88 | +test_dependencies: |
| 89 | + - pip install pytest |
| 90 | + |
| 91 | +## str: the organisation name the MDAKit falls under |
| 92 | +project_org: mqcomplab |
| 93 | + |
| 94 | +## str: the development status of the MDAKit |
| 95 | +## See https://pypi.org/classifiers/ for development status classifiers. |
| 96 | +development_status: Production/Stable |
| 97 | + |
| 98 | +## List(str) a list of publications to cite when using the MDAKit |
| 99 | +## Links to scientific publications or stable URLs (typically of the form |
| 100 | +## https://doi.org/<DOI> or to a preprint server) |
| 101 | +publications: |
| 102 | + - https://doi.org/10.1021/acs.jctc.4c00308 |
| 103 | + - https://doi.org/10.1021/acs.jctc.4c00362 # If user used PRIME |
| 104 | + |
| 105 | +## str: a link to the MDAKit's community (mailing list, github discussions, etc...) |
| 106 | +community_home: https://github.com/mqcomplab/MDANCE/discussions |
| 107 | + |
| 108 | +## str: a link to the MDAKit's changelog |
| 109 | +#changelog: https://github.com/MYNAME/MYPROJECT/blob/main/CHANGELOG.md |
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