meta.yaml

{% set name = "qha" %}
{% set version = "1.0.22" %}

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

source:
  git_url: https://github.com/MineralsCloud/qha.git
  git_rev: {{ version }}
  url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz
  sha256: 3cf75e90df43cbc15da884a810dc5f65c11b9b0ce7db06ee9a2bde285c822dbe

build:
  noarch: python
  number: 0
  entry_points:
    - qha = qha.cli:main

requirements:
  host:
    - pip
    - python >=3.6
    - numpy >=1.18,<1.22
  run:
    - lazy-property
    - matplotlib
    - mpmath
    - numba
    - numpy >=1.18,<1.22
    - pandas
    - python
    - pyyaml
    # - scientific-string
    - scipy
    # - text-stream
    - python >=3.6

test:
  imports:
    - qha
    - qha.basic_io
    - qha.cli
    - qha.multi_configurations
  commands:
    - qha --help

about:
  home: https://github.com/MineralsCloud/qha
  license: GPL-2.0-or-later
  license_family: GPL3
  license_file: LICENSE.txt
  summary: A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
  description: A powerful tool for quasi-harmonic approximation
  doc_url: https://mineralscloud.github.io/qha/
  dev_url: https://github.com/MineralsCloud/qha

extra:
  recipe-maintainers:
    - singularitti