metadata.yaml

# Required entries
## str: name of the project (the respository name)
project_name: MD-SAPT
## List(str): a list of authors (or a link to the authors file)
authors:
  - Alia Lescoulie
  - Astrid Yu
  - Ashley Ringer McDonald
## List(str): a list of maintainers
maintainers:
  - Alia Lescoulie
  - Astrid Yu
  - Ashley Ringer McDonald
## str: a free form description of the mdakit
description:
    SAPT calculations on MD data using Psi4
## List(str): a list of keywords which describe the mdakit
keywords:
  - SAPT
  - protein
  - quantum
## str: the license the mdakit falls under
license: GPL-3.0-or-later
## str: the link to the project's code
project_home: https://github.com/calpolyccg/MDSAPT
## str: the link to the project's documentation
documentation_home: https://mdsapt.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.
install:
  - mamba install -c conda-forge mdsapt
## List(str): a list of commands to use when installing the mdakit from its
## source code.
src_install:
  # required dependencies from environment.yaml
  mamba install -c conda-forge psi4 >= 1.9.1, mdanalysis >=2.7.0, rdkit >=2023.09.5, openmm >=8.1.1, pdbfixer >=1.9, numpy, click, pandas, pyarrow, pyyaml
  pip install git+https://github.com/calpolyccg/MDSAPT@master
## str: the package name used to import the mdakit
import_name: mdsapt
## 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:
  - git clone latest
  - pytest -v ./mdsapt/tests
## List(str): a list of commands to use to install the necessary dependencies required
## to run the MDAKit's tests
test_dependencies: pytest pytest-cov
project_org: Cal Poly Computational Chemistry Group
## str: the development status of the MDAKit
development_status: Mature
## List(str) a list of publications to cite when using the MDAKit
publications:
community_home:
## str: a link to the MDAKit's changelog
changelog: https://github.com/calpolyccg/MDSAPT/releases