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metadata.yaml
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metadata.yaml
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# TEMPLATE MDAKit file
# --------------------
#
# Please replace ALL entries with appropriate content for YOUR MDAKit.
# Below we use the placeholder GH_HOST_ACCOUNT for the GitHub account where
# the source code repository is held, typically your username or the
# organization that you're part off.
# MYPROJECT is the name of your project (the repository name and here
# we assume that this is also the PyPi/conda package name) whereas
# MYPACKAGE is how you import it in python.
#
# See https://mdakits.mdanalysis.org/add.html for more information.
#
#------------------------------------------------------------
# Required entries
#------------------------------------------------------------
## str: name of the project (the respository name)
project_name: MYPROJECT
## List(str): a link to the authors file (preferred) or a list of authors
authors:
- https://github.com/GH_HOST_ACCOUNT/MYPROJECT/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:
- NAME1
- OPTIONAL_NAME2
- OPTIONAL_NAME3
## str: a free form description of the mdakit
description:
(REPLACE WITH A SHORT DESCRIPTION OF WHAT YOUR MDAKit DOES.)
## List(str): a list of keywords which describe the mdakit
keywords:
- KEYWORD1
- KEYWORD2
## str: the license the mdakit falls under
## See https://spdx.org/licenses/ for valid license specifiers
license: GPL-2.0-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/GH_HOST_ACCOUNT/MYPROJECT/
## str: the link to the project's documentation
documentation_home: https://MYPROJECT.readthedocs.io
## str: the type of documentation available [UserGuide, API, README]
documentation_type: UserGuide + API
## List(str): a list of commands to use when installing the mdakit from its
## source code.
src_install:
- pip install git+https://github.com/GH_HOST_ACCOUNT/MYPROJECT@main
## str: the package name used to import the mdakit
import_name: MYPACKAGE
## str: a specification for the range of Python versions supported by this MDAKit
python_requires: ">=3.10"
## 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 --pyargs MYPACKAGE
## 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:
- mamba install pytest MDAnalysisTests
## str: the organisation name the MDAKit falls under
project_org: GH_HOST_ACCOUNT
#------------------------------------------------------------
# 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 MYPROJECT
## for a conda package installation).
## Here we use a simple PyPi installation:
install:
- pip install MYPROJECT
## 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/<DOI> or to a preprint server)
publications:
- URL1
- URL2
## 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/MYNAME/MYPROJECT/blob/main/CHANGELOG.md