metadata.yaml

# 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
## List(str): a list of maintainers
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
license: GPL-2.0-or-later
## str: the link to the project's code
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

# 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)
install:
  - pip install MYPROJECT
## 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: ">=3.9"
## 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.tests
## 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 "develop" runs 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.tests
## 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 
## str: the development status of the MDAKit
## See https://pypi.org/classifiers/ for development status classifiers.
development_status: Productions/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/CHANGES