# Update from dwnload page, e.g. http://manual.gromacs.org/2019.1/download.html
# for latest release see
# http://manual.gromacs.org/documentation/
{% set name = "gromacs" %}
{% set version = "2019.1" %}
{% set doi_release = "10.5281/zenodo.2564764" %}
{% set doi_doc = "10.5281/zenodo.2564761" %}
{% set md5 = "dccfadda6a7d4ab80fcb4059606a4ef3" %}
# Calculate manually
{% set sha256 = "b2c37ed2fcd0e64c4efcabdc8ee581143986527192e6e647a197c76d9c4583ec" %}


about:
  home: http://www.gromacs.org/
  license: GNU Lesser General Public License (LGPL)
  summary: GROMACS is a versatile package to perform molecular dynamics.

package:
  name: gromacs
  version: {{ version }}

build:
  number: 0
#  skip: True  # [osx]

source:
  url: http://ftp.gromacs.org/pub/gromacs/gromacs-{{ version }}.tar.gz
  md5: {{ md5 }}
  sha256: {{ sha256 }}

requirements:
  build:
    - {{ compiler('cxx') }}
    - cmake
  host:
    - openmp # [linux]
    - ocl-icd  # [linux]
    - libhwloc 2.*
    - fftw
    - perl
    - python >=2.7,<3
  run:
    - ocl-icd # [linux]
    - openmp # [linux]
    - fftw
    - libhwloc 2.*

test:
  commands:
    - gmx -version


extra:
  identifiers:
    - biotools:gromacs
    - doi:{{ doi_release }}
    - doi:{{ doi_doc }}
    - doi:10.1016/j.softx.2015.06.001
    - rrid:RRID:SCR_014565
