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| 1 | +#------------------------------------------------------------ |
| 2 | +# Required entries |
| 3 | +#------------------------------------------------------------ |
| 4 | +## str: name of the project (the respository name) |
| 5 | +project_name: zarrtraj |
| 6 | + |
| 7 | +## List(str): a link to the authors file (preferred) or a list of authors |
| 8 | +authors: |
| 9 | + - https://github.com/Becksteinlab/zarrtraj/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 | + - ljwoods2 |
| 16 | + - hmacdope |
| 17 | + |
| 18 | +## str: a free form description of the mdakit |
| 19 | +description: |
| 20 | + Zarrtraj is a kit that provides the ability to stream & analyze H5MD trajectories from cloud storage. |
| 21 | + |
| 22 | +## List(str): a list of keywords which describe the mdakit |
| 23 | +keywords: |
| 24 | + - streaming |
| 25 | + - trajectory |
| 26 | + - zarr |
| 27 | + - h5md |
| 28 | + - hdf5 |
| 29 | + - AWS S3 Buckets |
| 30 | + - Google Cloud Buckets |
| 31 | + - Azure Blob Storage |
| 32 | + - Azure Data Lake |
| 33 | + |
| 34 | +## str: the license the mdakit falls under |
| 35 | +## See https://spdx.org/licenses/ for valid license specifiers |
| 36 | +license: GPL-3.0-or-later |
| 37 | + |
| 38 | +## str: the link to the project's code |
| 39 | +## Please note that this is not limited to GitHub! Can be Gitlab, etc.. |
| 40 | +project_home: https://github.com/Becksteinlab/zarrtraj |
| 41 | + |
| 42 | +## str: the link to the project's documentation |
| 43 | +documentation_home: https://zarrtraj.readthedocs.io/en/latest/?badge=latest |
| 44 | + |
| 45 | +## str: the type of documentation available [UserGuide, API, README] |
| 46 | +documentation_type: UserGuide + API |
| 47 | + |
| 48 | +#------------------------------------------------------------ |
| 49 | +# Optional entries |
| 50 | +#------------------------------------------------------------ |
| 51 | +## List(str): a list of commands to use when installing the latest |
| 52 | +## release of the code. Note: only one installation method can currently |
| 53 | +## be defined. We suggest using mamba where possible (e.g. |
| 54 | +## mamba -c conda-forge install MYPROJECT |
| 55 | +## for a conda package installation). |
| 56 | +## Here we use a simple PyPi installation: |
| 57 | +install: |
| 58 | + - mamba install -c conda-forge zarrtraj |
| 59 | + |
| 60 | +## List(str): a list of commands to use when installing the mdakit from its |
| 61 | +## source code. |
| 62 | +src_install: |
| 63 | + - pip install git+https://github.com/Becksteinlab/zarrtraj@main |
| 64 | + |
| 65 | +## str: the package name used to import the mdakit |
| 66 | +import_name: zarrtraj |
| 67 | + |
| 68 | +## str: a specification for the range of Python versions supported by this MDAKit |
| 69 | +python_requires: ">=3.10" |
| 70 | + |
| 71 | +## str: a specification for the range of MDAnalysis versions supported by this MDAKit |
| 72 | +mdanalysis_requires: ">=2.1.0" |
| 73 | + |
| 74 | +## List(str): a list of commands to use when attempting to run the MDAKit's tests |
| 75 | +## If you package your tests inside your package then you can typically use the |
| 76 | +## pytest --pyargs MYPACKAGE |
| 77 | +## command as shown below. |
| 78 | +## Otherwise you need to include commands to make the tests available. |
| 79 | +## For example, if the tests are in the repository at the top level under `./tests`: |
| 80 | +## First use `git clone latest` to either clone the top commit for "development code" checks or check out |
| 81 | +## the latest tag for "latest release" checks. Then then run pytest: |
| 82 | +## - git clone latest |
| 83 | +## - pytest -v ./tests |
| 84 | +## Feel free to ask for advice on your pull request! |
| 85 | +run_tests: |
| 86 | + - pytest --pyargs zarrtraj |
| 87 | + |
| 88 | +## List(str): a list of commands to use to install the necessary dependencies required |
| 89 | +## to run the MDAKit's tests. |
| 90 | +## The default below _might_ be sufficient or you might not even need MDAnalysisTests: |
| 91 | +## make sure that it is appropriate for how you run tests. |
| 92 | +test_dependencies: |
| 93 | + - mamba env update --file https://raw.githubusercontent.com/Becksteinlab/zarrtraj/main/devtools/conda-envs/test_env.yaml --name test |
| 94 | + |
| 95 | +## str: the organisation name the MDAKit falls under |
| 96 | +project_org: Becksteinlab |
| 97 | + |
| 98 | +## str: the development status of the MDAKit |
| 99 | +## See https://pypi.org/classifiers/ for development status classifiers. |
| 100 | +development_status: "Development Status :: 4 - Beta" |
| 101 | + |
| 102 | +## List(str) a list of publications to cite when using the MDAKit |
| 103 | +## Links to scientific publications or stable URLs (typically of the form |
| 104 | +## https://doi.org/<DOI> or to a preprint server) |
| 105 | +publications: |
| 106 | + - https://doi.org/10.25080/Majora-629e541a-00e |
| 107 | + - https://doi.org/10.1002/jcc.21787 |
| 108 | + - https://doi.org/10.1016/j.cpc.2014.01.018 |
| 109 | + - https://doi.org/10.25080/majora-1b6fd038-005 |
| 110 | + |
| 111 | +## str: a link to the MDAKit's community (mailing list, github discussions, etc...) |
| 112 | +community_home: https://github.com/Becksteinlab/zarrtraj/discussions |
| 113 | + |
| 114 | +## str: a link to the MDAKit's changelog |
| 115 | +changelog: https://github.com/Becksteinlab/zarrtraj/blob/main/CHANGELOG.md |
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