File: environment-dev.yaml

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name: parmed-dev
channels:
  - conda-forge
  - conda-forge/label/openmm_rc
dependencies:
  - pandas
  - openmm >=7.6.0
  - netCDF4
  - rdkit >=2020.09.4,<2024.09.5
  - nglview
  - networkx
  - lxml
  - gromacs
  - pytest
  - pytest-cov
  - pytest-xdist
  - pytest-sugar