meta.yaml

{% set name = "kinbot" %}
{% set version = "2.2.3" %}

package:
    name: {{ name|lower }}
    version: {{ version }}

source:
    url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/kinbot-{{ version }}.tar.gz
    sha256: 75f9373fe7932d3da585ef5e889b048d35d1a84a0a5b05788f694b6bbf08c3c4

build:
    noarch: python
    script: {{ PYTHON }} -m pip install . -vv
    number: 0
    entry_points:
        - kinbot = kinbot.kb:main
        - pes = kinbot.pes:main

requirements:
    host:
        - python >=3.8
        - pip
        - setuptools
    run:
        - python >=3.8
        - numpy >=1.17.0
        - ase >=3.19
        - networkx
        - rmsd >=1.5.1
        - sella

test:
  imports:
    - kinbot
  commands:
    - pip check
  requires:
    - pip

about:
    home: https://github.com/zadorlab/KinBot
    license: BSD-3-Clause
    license_family: BSD
    license_file: LICENSE
    summary: Automated reaction pathway search for gas-phase molecules.

    description: |
        KinBot is an automated gas-phase kinetics workflow code that drives
        electronic structure calculations on a chemical PES and characterizes
        the chemically relevant stationary points to finally create a complete
        master equation formulation of the chemical kinetic system.
    doc_url: https://github.com/zadorlab/KinBot/wiki
    dev_url: https://github.com/zadorlab/KinBot

extra:
    recipe-maintainers:
        - juditzador
        - cmartia