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* Added mdaencore metadata * Updated install instructions to use PyPI
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# Required entries | ||
## str: name of the project (the respository name) | ||
project_name: mdaencore | ||
## List(str): a list of authors (or a link to the authors file) | ||
authors: | ||
- https://github.com/MDAnalysis/mdaencore/blob/main/AUTHORS.md | ||
## List(str): a list of maintainers | ||
maintainers: | ||
- ianmkenney | ||
- IAlibay | ||
## str: a free form description of the mdakit | ||
description: | ||
Quantitative ensemble similarity analysis for molecular data | ||
## List(str): a list of keywords which describe the mdakit | ||
keywords: | ||
- ensemble | ||
- similarity | ||
- covariance | ||
- PCA | ||
## 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/MDAnalysis/mdaencore/ | ||
## str: the link to the project's documentation | ||
documentation_home: https://www.mdanalysis.org/mdaencore/ | ||
## str: the type of documentation available [UserGuide, API, README] | ||
documentation_type: README + 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 conda/mamba where possible. | ||
install: | ||
- pip install mdaencore | ||
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## List(str): a list of commands to use when installing the mdakit from its | ||
## source code. | ||
src_install: | ||
- pip install git+https://github.com/MDAnalysis/mdaencore.git | ||
## str: the package name used to import the mdakit | ||
import_name: mdaencore | ||
## 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 | ||
run_tests: | ||
- pytest --pyargs mdaencore.tests | ||
## List(str): a list of commands to use to install the necessary dependencies required | ||
## to run the MDAKit's tests | ||
test_dependencies: | ||
- mamba install pytest MDAnalysisTests | ||
## str: the organisation name the MDAKit falls under | ||
project_org: MDAnalysis | ||
## str: the development status of the MDAKit | ||
development_status: Mature | ||
## List(str) a list of publications to cite when using the MDAKit | ||
publications: | ||
- https://doi.org/10.1371/journal.pcbi.1004415 | ||
## str: a link to the MDAKit's community (mailing list, github discussions, etc...) | ||
community_home: | ||
## str: a link to the MDAKit's changelog | ||
changelog: https://github.com/MDAnalysis/mdaencore/blob/main/CHANGELOG.md |