environment.yml

name: autofile-env

channels:
    - auto-mech
    - psi4
    - rdkit
    - openbabel
    - conda-forge

dependencies:
    - auto-mech::autochem
    - auto-mech::autoio-base
    - auto-mech::autoio-interfaces
    - psi4::psi4
    - rdkit::rdkit=2020.09.1.0
    - openbabel::openbabel
    - conda-forge::python=3.7
    - conda-forge::numpy=1.15.4
    - conda-forge::scipy=1.5.0
    - conda-forge::more-itertools
    - conda-forge::pyyaml
    - conda-forge::mako
    - conda-forge::networkx
    - conda-forge::python-igraph
    - conda-forge::matplotlib
    - conda-forge::pytest
    - conda-forge::pytest-cov
    - conda-forge::future
    - conda-forge::flake8
    - conda-forge::pylint
    - conda-forge::qcelemental
    - conda-forge::cmake=3.20.2
    - conda-forge::gcc_linux-64=7.5.0
    - conda-forge::gxx_linux-64=7.5.0
    - conda-forge::gfortran_linux-64=7.5.0