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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: lipidorderkit | ||
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## List(str): a link to the authors file (preferred) or a list of authors | ||
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authors: | ||
- https://github.com/ricard1997/lipidorderkit/blob/main/AUTHORS.md | ||
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## 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. | ||
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maintainers: | ||
- ricard1997 | ||
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## str: a free form description of the mdakit | ||
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description: | ||
This MDAKit allow for the calculation of lipid order parameters for all atom molecular dynamics simulations. | ||
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## List(str): a list of keywords which describe the mdakit | ||
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keywords: | ||
- Lipids | ||
- Lipids order parameters | ||
- SCD | ||
- Lipid metrics | ||
- Lipid study | ||
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## str: the license the mdakit falls under | ||
## See https://spdx.org/licenses/ for valid license specifiers | ||
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license: GPL-2.0-or-later | ||
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## str: the link to the project's code | ||
## Please note that this is not limited to GitHub! Can be Gitlab, etc.. | ||
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project_home: https://github.com/ricard1997/lipidorderkit/ | ||
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## str: the link to the project's documentation | ||
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documentation_home: https://lipidorderdocs.readthedocs.io/en/latest/ | ||
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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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#------------------------------------------------------------ | ||
# 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: | ||
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install: | ||
- pip install git+https://github.com/ricard1997/lipidorderkit@main | ||
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## List(str): a list of commands to use when installing the mdakit from its | ||
## source code. | ||
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src_install: | ||
- git clone https://github.com/ricard1997/lipidorderkit.git | ||
- cd lipidorderkit && pip install . && cd .. | ||
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## str: the package name used to import the mdakit | ||
import_name: lipidorder | ||
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## str: a specification for the range of Python versions supported by this MDAKit | ||
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python_requires: ">=3.10" | ||
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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 | ||
## 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! | ||
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run_tests: | ||
- pytest --pyargs lipidorder | ||
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## 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. | ||
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test_dependencies: | ||
- mamba install pytest MDAnalysisTests | ||
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## str: the organisation name the MDAKit falls under | ||
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project_org: ricard1997 | ||
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## str: the development status of the MDAKit | ||
## 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 | ||
## Links to scientific publications or stable URLs (typically of the form | ||
## https://doi.org/<DOI> or to a preprint server) | ||
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publications: | ||
- https://doi.org/10.3389/fchem.2022.1088058 | ||
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## str: a link to the MDAKit's community (mailing list, github discussions, etc...) | ||
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community_home: | ||
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## str: a link to the MDAKit's changelog | ||
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changelog: https://github.com/ricard1997/lipidorderkit/blob/main/CHANGELOG.md |