diff --git a/mdakits/poreanalyzer/metadata.yaml b/mdakits/poreanalyzer/metadata.yaml new file mode 100644 index 00000000..9851e4e3 --- /dev/null +++ b/mdakits/poreanalyzer/metadata.yaml @@ -0,0 +1,70 @@ +project_name: PoreAnalyser + +authors: + - David Seiferth + +maintainers: + - DSeiferth + - philbiggin + +description: + PoreAnalyser is a Python library for analysing (ion channel) pore profiles. We introduce an algorithm that employs + ellipsoidal probe particles, enabling a more comprehensive characterization of pore asymmetries. A constriction is + more asymmetric for a larger difference between the smaller and larger radius of the ellipsoidal probe particle. + Furthermore, we make use of the more accurate characterization of channel pores to refine a physical conductance + model to obtain a heuristic estimate for single-channel conductance. + +keywords: + - channels + - conductance + - pore + +## See https://spdx.org/licenses/ for valid license specifiers +license: LGPL-2.1-only + +project_home: https://github.com/DSeiferth/PoreAnalyser + +documentation_home: https://porefinding.readthedocs.io/en/latest/?badge=latest + +## str: the type of documentation available [UserGuide, API, README] +documentation_type: UserGuide + API + README + +## List(str): a list of commands to use when installing the mdakit from its +## source code. +src_install: + - pip install git+https://github.com/DSeiferth/PoreAnalyser@main + +import_name: PoreAnalyser + +python_requires: ">=3.9" + +mdanalysis_requires: ">=2.0.0" + +run_tests: +# - pytest --pyargs MYPACKAGE + - git clone latest + - cd PoreAnalyser # tests are in PoreAnalyser/tests/ + - python -m unittest discover + +## 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. +test_dependencies: + - mamba install pytest MDAnalysisTests + +## str: the organisation name the MDAKit falls under +project_org: DSeiferth + +#------------------------------------------------------------ +# Optional entries +#------------------------------------------------------------ +install: + - pip install PoreAnalyser + +## str: the development status of the MDAKit +## See https://pypi.org/classifiers/ for development status classifiers. +#development_status: Production/Stable + +publications: + - https://doi.org/10.1016/j.bpj.2024.07.010