MDAKits/mdakits/PoreAnalyser/metadata.yaml at 37c34815fbac8c3cda0dd2ddecb578c3abf1fba4 · MDAnalysis/MDAKits · GitHub

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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