{% set name = "pmx_biobb" %}
{% set version = "3.0.3" %}
{% set file_ext = "tar.gz" %}
{% set hash_type = "sha256" %}
{% set hash_value = "09f90d49519ccfdc1b60aa83d38ca2c32a038133416a5bf4043ecd80b5886db0" %}

package:
  name: '{{ name|lower }}'
  version: '{{ version }}'

source:
  url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.{{ file_ext }}
  '{{ hash_type }}': '{{ hash_value }}'

build:
  number: 0
  script: "{{ PYTHON }} -m pip install . --no-deps --ignore-installed --no-cache-dir -vvv"
  entry_points:
    - pmx = pmx.scripts.cli:entry_point

requirements:
  build:
    - {{ compiler('c') }}
    - {{ compiler('cxx') }}
    - {{ compiler('fortran') }}
    - make
  host:
    - python >=3.7
    - setuptools
    - scipy
  run:
    - python >=3.7
    - scipy


test:
  commands:
    - pmx -v


about:
  home: https://github.com/deGrootLab/pmx/tree/develop
  license: GNU General Public License (GPL)
  license_family: LGPL
  license_file: ''
  summary: Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  description: "pmx: alchemistry in gromacs\n===========================\n\n|build| |cov|\n\n**Warning:** this is a development version of ``pmx``, it is not stable or reliable yet. You are welcome to\n\
    try/test it and provide feedback, but use at your own risk. The current stable version of ``pmx`` can\nbe found in the master branch: https://github.com/deGrootLab/pmx\n\n``pmx`` is a python library\
    \ that allows users to setup and analyse molecular\ndynamics simulations with the `Gromacs <http://gromacs.org>`_ package.\nAmong its main features are the setup and analysis of alchemical free energy\n\
    calculations for protein, nucleic acid, and small molecule mutations.\n\nhttps://degrootlab.github.io/pmx/\n\nCitations\n---------\n``pmx`` is a research software. If you make use of it in scientific\
    \ publications, please cite the following papers::\n\n    @article{Gapsys2015pmx,\n        title = {pmx: Automated protein structure and topology\n        generation for alchemical perturbations},\n\
    \        author = {Gapsys, Vytautas and Michielssens, Servaas\n        and Seeliger, Daniel and de Groot, Bert L.},\n        journal = {Journal of Computational Chemistry},\n        volume = {36},\n\
    \        number = {5},\n        pages = {348--354},\n        year = {2015},\n        doi = {10.1002/jcc.23804}\n    }\n\n    @article{Seeliger2010pmx,\n        title = {Protein Thermostability Calculations\
    \ Using\n        Alchemical Free Energy Simulations},\n        author = {Seeliger, Daniel and de Groot, Bert L.},\n        journal = {Biophysical Journal},\n        volume = {98},\n        number =\
    \ {10},\n        pages = {2309--2316},\n        year = {2010},\n        doi = {10.1016/j.bpj.2010.01.051}\n    }\n\n\nLicense\n-------\n``pmx`` is licensed under the GNU Lesser General Public License\
    \ v3.0 (LGPL v3).\n\n.. |build| image:: https://travis-ci.org/deGrootLab/pmx.svg?branch=master\n    :alt: Build Status\n    :scale: 100%\n    :target: https://travis-ci.org/deGrootLab/pmx\n\n.. |cov|\
    \ image:: https://codecov.io/gh/deGrootLab/pmx/branch/develop/graph/badge.svg\n    :alt: Code coverage\n    :scale: 100%\n    :target: https://codecov.io/gh/deGrootLab/pmx\n\n\n"
  doc_url: ''
  dev_url: ''

extra:
  recipe-maintainers: ''
