metadata.yaml

# 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)
authors:
  - https://github.com/Becksteinlab/propkatraj/blob/main/AUTHORS
## List(str): a list of maintainers
maintainers:
  - ianmkenney
  - IAlibay
  - orbeckst
## str: a free form description of the mdakit
description:
    pKa estimates for proteins using an ensemble approach
## List(str): a list of keywords which describe the mdakit
keywords:
  - pKa
  - protein
## 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/
## str: the link to the project's documentation
documentation_home: https://becksteinlab.github.io/propkatraj/
## 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.
install:
  - pip install propkatraj
## 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
## str: the package name used to import the mdakit
import_name: propkatraj
## str: a specification for the range of Python versions supported by this MDAKit
python_requires: ">=3.8"
## 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 propkatraj.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: Becksteinlab 
## str: the development status of the MDAKit
development_status: Mature
## List(str) a list of publications to cite when using the MDAKit
publications:
  - https://zenodo.org/record/7647010
  - https://doi.org/10.1021/ct200133y
  - https://doi.org/10.1085/jgp.201411219
## str: a link to the MDAKit's community (mailing list, github discussions, etc...)
community_home:
## str: a link to the MDAKit's changelog
changelog: