package:
  name: openff-evaluator
  version: 0.1.1

source:
  git_url: https://github.com/openforcefield/openff-evaluator.git
  git_tag: v0.1.1

build:
  noarch: python
  preserve_egg_dir: True
  number: 0 # Build number and string do not work together.
  #string: py{{ py }}_a1 # Alpha version 1.
  skip: True # [win or py27 or py35]


extra:
  #force_upload: True
  upload: main # Upload to anaconda with the "main" label.

requirements:
  build:
    - python
    - pip
    
    # For building sphinx docs
    - sphinx
    - sphinx_rtd_theme
    - nbsphinx
    - pandoc
    - ipython

      # Standard dependencies
    - openforcefield >=0.4.1
    - smirnoff99frosst
    - numpy
    - pandas
    - openmm
    - networkx
    - pint >=0.10.1
    - packmol
    - pymbar >=3.0.5
    - mdtraj >=1.9.3
    - dask >=2.7.0
    - distributed >=2.7.0
    - dask-jobqueue >=0.7.0
    - coverage >=4.4
    - uncertainties
    - openmmtools
    - yank >=0.24.1
    - pyyaml
    - requests
    - requests-mock
    - lxml
    - icu 58*  # REQUIRED - DO NOT REMOVE.    
    - rdkit
    - cmiles
    - python-dateutil

  run:
    - python
    - pip
  
      # Testing and development
    - pytest
    - pytest-cov
    - codecov
  
      # Standard dependencies
    - openforcefield >=0.4.1
    - smirnoff99frosst
    - numpy
    - pandas
    - openmm
    - networkx
    - pint >=0.10.1
    - packmol
    - pymbar >=3.0.5
    - mdtraj >=1.9.3
    - dask >=2.7.0
    - distributed >=2.7.0
    - dask-jobqueue >=0.7.0
    - coverage >=4.4
    - uncertainties
    - openmmtools
    - yank >=0.24.1
    - pyyaml
    - requests
    - requests-mock
    - rdkit
    - cmiles
    - python-dateutil
  
about:
  home: https://github.com/openforcefield/openff-evaluator
  license: MIT
  license_file: LICENSE
  description: A physical property evaluation toolkit from the Open Forcefield Consortium.
