From ff6c3503fb26de33f2398ae6e0929c5ad53f950c Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Thu, 14 Sep 2023 09:14:35 -0400 Subject: [PATCH] made template metadata.yaml clearer (#69) * made template metadata.yaml clearer - fix #68 - removed all propkatraj specific entries and replaced with generic entries - added more comments * update metadata.yaml with suggestions --- mdakits/template/metadata.yaml | 77 +++++++++++++++++++++++----------- 1 file changed, 53 insertions(+), 24 deletions(-) diff --git a/mdakits/template/metadata.yaml b/mdakits/template/metadata.yaml index 57a95be5..09386db5 100644 --- a/mdakits/template/metadata.yaml +++ b/mdakits/template/metadata.yaml @@ -1,63 +1,92 @@ +# 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: propkatraj -## List(str): a list of authors (or a link to the authors file) +project_name: MYPROJECT +## List(str): a link to the authors file (preferred) or a list of authors authors: - - https://github.com/Becksteinlab/propkatraj/blob/main/AUTHORS + - https://github.com/GH_HOST_ACCOUNT/MYPROJECT/blob/main/AUTHORS ## List(str): a list of maintainers maintainers: - - ianmkenney - - IAlibay - - orbeckst + - NAME1 + - OPTIONAL_NAME2 + - OPTIONAL_NAME3 ## str: a free form description of the mdakit description: - pKa estimates for proteins using an ensemble approach + (REPLACE WITH A SHORT DESCRIPTION OF WHAT YOUR MDAKit DOES.) ## List(str): a list of keywords which describe the mdakit keywords: - - pKa - - protein + - 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/Becksteinlab/propkatraj/ +project_home: https://github.com/GH_HOST_ACCOUNT/MYPROJECT/ ## str: the link to the project's documentation -documentation_home: https://becksteinlab.github.io/propkatraj/ +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 conda/mamba where possible. +## be defined. We suggest using mamba where possible (e.g. +## mamba -c conda-forge install MYPROJECT +## for a conda package installation) install: - - pip install propkatraj + - 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/Becksteinlab/propkatraj@main + - pip install git+https://github.com/GH_HOST_ACCOUNT/MYPROJECT@main ## str: the package name used to import the mdakit -import_name: propkatraj +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 propkatraj.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 +## 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: Becksteinlab +project_org: GH_HOST_ACCOUNT ## str: the development status of the MDAKit -development_status: Mature +## 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/ or to a preprint server) publications: - - https://zenodo.org/record/7647010 - - https://doi.org/10.1021/ct200133y - - https://doi.org/10.1085/jgp.201411219 + - URL1 + - URL2 ## str: a link to the MDAKit's community (mailing list, github discussions, etc...) -community_home: +community_home: URL ## str: a link to the MDAKit's changelog -changelog: +changelog: https://github.com/MYNAME/MYPROJECT/blob/main/CHANGES