meta.yaml

# cmd: conda build . -c auto-mech -c cantera -c psi4 -c rdkit -c openbabel -c cantera -c conda-forge

package:
    name: mechdriver
    version: "0.7.0"

source:
    path: .

requirements:
    build:
        - conda-forge::python=3.7
    run:
        - auto-mech::autoio-base
        - auto-mech::autochem
        - auto-mech::autoio-interfaces
        - auto-mech::autofile
        - auto-mech::mechanalyzer
        - auto-mech::x2z
        - auto-mech::mess
        # - auto-mech::nst
        - auto-mech::onedmin
        - auto-mech::projrot
        - auto-mech::pac99
        - auto-mech::thermp
        # - auto-mech::varecof
        - cantera::cantera
        - 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::matplotlib
        - conda-forge::pytest
        - conda-forge::pytest-cov
        - conda-forge::future
        - conda-forge::flake8
        - conda-forge::pylint
        - conda-forge::nglview
        - conda-forge::pypdf2
        - 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
        - conda-forge::gsl=2.7
        # - conda-forge::blas
        # - conda-forge::openblas # [linux]
        # - conda-forge::mpich