mechdriver/meta.yaml at master · snelliott/mechdriver · GitHub

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# cmd: conda build . -c kevinmooreiii -c auto-mech -c psi4 -c rdkit -c openbabel -c conda-forge
package:
    name: moldriver
    version: "0.1.0"

source:
    path: .

requirements:
    host:
        - python
    run:
        - python
        - {{ compiler('fortran') }}
        - numpy
        - scipy
        - pyyaml
        - mako
        - matplotlib
        - pytest
        - pytest-cov
        - future
        - flake8
        - pylint
        - rdkit::rdkit
        - openbabel::openbabel
        - conda-forge::qcelemental
        - psi4::psi4
        - kevinmooreiii::autofile
        - kevinmooreiii::automol
        - kevinmooreiii::autoparse
        - kevinmooreiii::elstruct
        - kevinmooreiii::interfaces
        - kevinmooreiii::ratefit
        - auto-mech::mess
        - auto-mech::pac99
        - auto-mech::projrot
        - auto-mech::thermp
        - auto-mech::x2z
        - auto-mech::slatec
        - auto-mech::mpack