choderalab/yank

name: test
channels:
  - conda-forge
  - defaults
  - omnia
  - openeye
  - salilab
dependencies:
  - compilers
  - python
  - pip
  - pandas
  - numpy >=1.14
  - scipy
  - openmm >=7.3
  - mdtraj >=1.7.2
  - openmmtools >=0.18.3
  - pymbar <4
  - ambermini >=16.16.0
  - docopt
  - openmoltools >=0.7.5
  - mpiplus
  - pyyaml
  - clusterutils
  - sphinxcontrib-bibtex
  - cerberus ==1.1 # yank uses buggy cerberus 1.1 behavior as a feature ¯\_(ツ)_/¯
  - matplotlib
  - jupyter
  - pdbfixer
  - openeye-toolkits
  - modeller
  # test
  - nose
  - nose-timer
  - coverage
  # docs
  - sphinx
  - sphinx_rtd_theme
  - jinja2
  - runipy
  - pip:
      - msmb_theme