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lexin-chenorbeckst
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Add MDANCE to MDAnalysis (#155)
* create MDAKit file * ensure that both latest and develop tests work (need source code for the tests directory, which is not included in pip package) --------- Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
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mdakits/mdance/metadata.yaml

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#------------------------------------------------------------
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# Required entries
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#------------------------------------------------------------
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## str: name of the project (the respository name)
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project_name: MDANCE
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## List(str): a link to the authors file (preferred) or a list of authors
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authors:
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- https://github.com/mqcomplab/MDANCE/blob/main/AUTHORS.md
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## List(str): a list of maintainers
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## Please note these _must_ be GitHub handles
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## The maintainers will be tagged in issues if their MDAKit is failing.
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maintainers:
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- lexin-chen
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## str: a free form description of the mdakit
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description:
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flexible n-ary clustering package for Molecular Dynamics trajectories.
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## List(str): a list of keywords which describe the mdakit
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keywords:
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- clustering
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- machine-learning
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- algorithms
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- molecular-dynamics
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- protein-refinement
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## str: the license the mdakit falls under
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## See https://spdx.org/licenses/ for valid license specifiers
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license: MIT
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## str: the link to the project's code
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## Please note that this is not limited to GitHub! Can be Gitlab, etc..
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project_home: https://github.com/mqcomplab/MDANCE
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## str: the link to the project's documentation
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documentation_home: https://mdance.readthedocs.io
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## str: the type of documentation available [UserGuide, API, README]
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documentation_type: UserGuide + API
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#------------------------------------------------------------
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# Optional entries
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#------------------------------------------------------------
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## List(str): a list of commands to use when installing the latest
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## release of the code. Note: only one installation method can currently
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## be defined. We suggest using mamba where possible (e.g.
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## mamba -c conda-forge install MYPROJECT
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## for a conda package installation).
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## Here we use a simple PyPi installation:
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install:
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- pip install mdance
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## List(str): a list of commands to use when installing the mdakit from its
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## source code.
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src_install:
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- pip install git+https://github.com/mqcomplab/MDANCE@main
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## str: the package name used to import the mdakit
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import_name: mdance
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## str: a specification for the range of Python versions supported by this MDAKit
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python_requires: ">=3.9"
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## str: a specification for the range of MDAnalysis versions supported by this MDAKit
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mdanalysis_requires: ">=2.0.0"
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## List(str): a list of commands to use when attempting to run the MDAKit's tests
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## If you package your tests inside your package then you can typically use the
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## pytest --pyargs MYPACKAGE
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## command as shown below.
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## Otherwise you need to include commands to make the tests available.
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## For example, if the tests are in the repository at the top level under `./tests`:
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## First use `git clone latest` to either clone the top commit for "development code" checks or check out
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## the latest tag for "latest release" checks. Then then run pytest:
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## - git clone latest
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## - pytest -v ./tests
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## Feel free to ask for advice on your pull request!
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run_tests:
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- git clone latest
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- pytest ./tests
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## List(str): a list of commands to use to install the necessary dependencies required
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## to run the MDAKit's tests.
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## The default below _might_ be sufficient or you might not even need MDAnalysisTests:
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## make sure that it is appropriate for how you run tests.
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test_dependencies:
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- pip install pytest
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## str: the organisation name the MDAKit falls under
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project_org: mqcomplab
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## str: the development status of the MDAKit
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## See https://pypi.org/classifiers/ for development status classifiers.
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development_status: Production/Stable
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## List(str) a list of publications to cite when using the MDAKit
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## Links to scientific publications or stable URLs (typically of the form
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## https://doi.org/<DOI> or to a preprint server)
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publications:
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- https://doi.org/10.1021/acs.jctc.4c00308
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- https://doi.org/10.1021/acs.jctc.4c00362 # If user used PRIME
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## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
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community_home: https://github.com/mqcomplab/MDANCE/discussions
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## str: a link to the MDAKit's changelog
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#changelog: https://github.com/MYNAME/MYPROJECT/blob/main/CHANGELOG.md

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