diff --git a/mdakits/openmm-mdareporter/metadata.yaml b/mdakits/openmm-mdareporter/metadata.yaml new file mode 100644 index 00000000..0cb69210 --- /dev/null +++ b/mdakits/openmm-mdareporter/metadata.yaml @@ -0,0 +1,52 @@ +# Required entries +## str: name of the project (the respository name) +project_name: openmm-mdanalysis-reporter +## List(str): a list of authors (or a link to the authors file) +authors: + - https://github.com/sef43/openmm-mdanalysis-reporter/blob/main/AUTHORS.md +## List(str): a list of maintainers +maintainers: + - sef43 +## str: a free form description of the mdakit +description: + MDAnalysis based reporters for OpenMM +## List(str): a list of keywords which describe the mdakit +keywords: + - OpenMM + - Reporters + +## str: the license the mdakit falls under +license: MIT +## str: the link to the project's code +project_home: https://github.com/sef43/openmm-mdanalysis-reporter +## str: the link to the project's documentation +documentation_home: https://github.com/sef43/openmm-mdanalysis-reporter/blob/main/README.md +## str: the type of documentation available [UserGuide, API, README] +documentation_type: README + +# 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 jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge --strict-channel-priority openmm + - pip install openmm-mdanalysis-reporter +## List(str): a list of commands to use when installing the mdakit from its +## source code. +src_install: + - mamba install -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge --strict-channel-priority openmm + - git clone https://github.com/sef43/openmm-mdanalysis-reporter.git + - cd openmm-mdanalysis-reporter + - pip install . + +## str: the package name used to import the mdakit +import_name: mdareporter +## 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" +openmm_requires: ">=7.7.0" +run_tests: + - pytest --pyargs mdareporter.tests +test_dependencies: + - mamba install -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge --strict-channel-priority openmm pytest