# must do conda install -c NostrumBioDiscovery adaptive_pele 
package:
  name: adaptive_pele
  version: "1.6.1"

about:
  home: https://github.com/AdaptivePELE/AdaptivePELE
  license: Apache
  license_file: LICENSE
  summary: AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

source:
  path: ../

build:
  script: python -m pip install . --no-deps -vv
  number: 0

requirements:
  host:
    - python
    - numpy

  run:
    # Base dependencies
    - python
    - numpy
    - mdtraj
    - scikit-learn

test:
  imports:
    - AdaptivePELE
  command:
    - python -m AdaptivePELE.adaptiveSampling -h 

# must do conda install -c NostrumBioDiscovery adaptive_pele 
package:
  name: adaptive_pele
  version: "1.6.1"

about:
  home: https://github.com/AdaptivePELE/AdaptivePELE
  license: Apache
  license_file: LICENSE
  summary: AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

source:
  path: ../

build:
  script: python -m pip install . --no-deps -vv
  number: 0

requirements:
  host:
    - python
    - numpy
    - cython

  run:
    # Base dependencies
    - python
    - numpy
    - mdtraj
    - scikit-learn

test:
  imports:
    - AdaptivePELE
  command:
    - python -m AdaptivePELE.adaptiveSampling -h 

Add cython to host conda
Add cython to host conda