<commit_before>{% set name = "parmed" %}
{% set version = "3.2.0" %}

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

source:
  url: "https://files.pythonhosted.org/packages/ba/a2/d6a9135efd6b1f7d70b79019a2fb2cd1472fceed979e66deaba64e2b641c/ParmEd-3.2.0.tar.gz"
  sha256: "0c178994af736b16df3c8eaa9c54a0ac98425129c8f0228563acc094e7c6f40f"

build:
  number: 0
  entry_points:
    - parmed = parmed.scripts:clapp
    - xparmed = parmed.scripts:guiapp
  script: "{{ PYTHON }} -m pip install . --no-deps --ignore-installed -vv "
  noarch: python

requirements:
  host:
    - gcc_linux-64
    - gxx_linux-64
    - gfortran_linux-64
    - libgcc-ng
    - pip
    - python>=3.5
    - tcl
    - tk
    - xorg-libx11
  run:
    - numpy >=1.14
    - pandas
    - python>=3.5
    - tk

test:
  imports:
    - parmed
    - parmed.amber
    - parmed.amber.mdin
    - parmed.charmm
    - parmed.formats
    - parmed.formats.pdbx
    - parmed.gromacs
    - parmed.modeller
    - parmed.namd
    - parmed.openmm
    - parmed.rdkit
    - parmed.rosetta
    - parmed.tinker
    - parmed.tools
    - parmed.tools.gui
    - parmed.tools.simulations
    - parmed.unit
    - parmed.utils
    - parmed.utils.fortranformat
  commands:
    - parmed --help
    - xparmed --help

about:
  home: "https://parmed.github.io/ParmEd/html/index.html"
  license: "LGPL (or GPL if released with AmberTools)"
  license_family: "LGPL"
  license_file: "LICENSE"
  summary: "Amber parameter file editor"
  doc_url: "https://parmed.github.io/ParmEd/html/index.html"
  description: |
    ParmEd is a package designed to facilitate creating and easily manipulating molecular systems that are fully described by a common classical force field. Supported force fields include Amber, CHARMM, AMOEBA, and several others that share a similar functional form (e.g., GROMOS).

extra:
  recipe-maintainers:
    - chrisbarnettster
    - simonbray
    - tsenapathi<commit_msg>circleci local build works<commit_after>{% set name = "parmed" %}
{% set version = "3.2.0" %}

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

source:
  url: "https://files.pythonhosted.org/packages/ba/a2/d6a9135efd6b1f7d70b79019a2fb2cd1472fceed979e66deaba64e2b641c/ParmEd-3.2.0.tar.gz"
  sha256: "0c178994af736b16df3c8eaa9c54a0ac98425129c8f0228563acc094e7c6f40f"

build:
  number: 0
  entry_points:
    - parmed = parmed.scripts:clapp
  script: "{{ PYTHON }} -m pip install . --no-deps --ignore-installed -vv "
  noarch: python

requirements:
  host:
    - gcc_linux-64
    - gxx_linux-64
    - gfortran_linux-64
    - libgcc-ng
    - pip
    - python>=3.5
  run:
    - numpy >=1.14
    - pandas
    - python>=3.5

test:
  imports:
    - parmed
    - parmed.amber
    - parmed.amber.mdin
    - parmed.charmm
    - parmed.formats
    - parmed.formats.pdbx
    - parmed.gromacs
    - parmed.modeller
    - parmed.namd
    - parmed.openmm
    - parmed.rdkit
    - parmed.rosetta
    - parmed.tinker
    - parmed.tools
    - parmed.tools.gui
    - parmed.tools.simulations
    - parmed.unit
    - parmed.utils
    - parmed.utils.fortranformat
  commands:
    - parmed --help

about:
  home: "https://parmed.github.io/ParmEd/html/index.html"
  license: "LGPL (or GPL if released with AmberTools)"
  license_family: "LGPL"
  license_file: "LICENSE"
  summary: "Amber parameter file editor"
  doc_url: "https://parmed.github.io/ParmEd/html/index.html"
  description: |
    ParmEd is a package designed to facilitate creating and easily manipulating molecular systems that are fully described by a common classical force field. Supported force fields include Amber, CHARMM, AMOEBA, and several others that share a similar functional form (e.g., GROMOS).

extra:
  recipe-maintainers:
    - chrisbarnettster
    - simonbray
    - tsenapathi
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