meta.yaml

{% set name = "goodvibes %}
{% set version = "4.0" %}

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

source:
  url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz
  sha256: 6c7dfef22868f57762e910888e45daf96e2e9cc6cbb7cf299cc6a22cec37ee5c

build:
  number: 0
  script: "{{ PYTHON }} -m pip install . --no-deps --ignore-installed -vvv "

requirements:
  host:
    - numpy
    - pip
    - python
  run:
    - numpy
    - pymsym
    - cclib
    - rdkit
    - xyz2mol
    - matplotlib
    - pandas
    - python

test:
  imports:
    - goodvibes

about:
  home: https://github.com/patonlab/goodvibes
  license: MIT
  license_family: MIT
  license_file: LICENSE.txt 
  summary: Calculates quasi-harmonic free energies from Gaussian output files with temperature and haptic corrections
  doc_url: 
  dev_url: 

extra:
  recipe-maintainers:
    - bobbypaton