<commit_before>{% set name = "fretraj" %}
{% set version = "0.2.2" %}


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

source:
  url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/fretraj-{{ version }}.tar.gz
  sha256: eab36eb17bb0f8afa6b93ae1bdc64983d383b4150cdf25d82f8b1acaa83fe1d0

build:
  number: 0
  script: {{ PYTHON }} -m pip install . -vv

requirements:
  build:
    - {{ compiler('cxx') }}
  host:
    - python
    - pip
    - poetry
    - pybind11
  run:
    - python
    - numpy
    - numba
    - pandas
    - importlib-metadata
    - jsonschema
    - mdtraj
    - nglview
    - pyqt
    - tqdm

test:
  imports:
    - fretraj
  requires:
    - pip
  commands:
    - pip check
    - fretraj --path


about:
  home: https://rna-fretools.github.io/
  dev_url: https://github.com/RNA-FRETools/fretraj
  doc_url: https://rna-fretools.github.io/fretraj/
  license: GPL-3.0
  license_file: LICENSE
  summary: Predicting FRET with accessible-contact volumes
  description: |
    FRETraj is a Python module for predicting FRET efficiencies by calculating multiple accessible-contact volumes (multi-ACV). It integrates with PyMOL to accelerate FRET-assisted, integrative structural modeling.


extra:
  recipe-maintainers:
    - fdsteffen<commit_msg>Fix license expression and specify Py>=3.7<commit_after>{% set name = "fretraj" %}
{% set version = "0.2.2" %}


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

source:
  url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/fretraj-{{ version }}.tar.gz
  sha256: eab36eb17bb0f8afa6b93ae1bdc64983d383b4150cdf25d82f8b1acaa83fe1d0

build:
  number: 0
  script: {{ PYTHON }} -m pip install . -vv

requirements:
  build:
    - {{ compiler('cxx') }}
  host:
    - python >=3.7
    - pip
    - poetry
    - pybind11
  run:
    - python >=3.7
    - numpy
    - numba
    - pandas
    - importlib-metadata
    - jsonschema
    - mdtraj
    - nglview
    - pyqt
    - tqdm

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


about:
  home: https://rna-fretools.github.io/
  dev_url: https://github.com/RNA-FRETools/fretraj
  doc_url: https://rna-fretools.github.io/fretraj/
  license: GPL-3.0-or-later
  license_file: LICENSE
  summary: Predicting FRET with accessible-contact volumes
  description: |
    FRETraj is a Python module for predicting FRET efficiencies by calculating multiple accessible-contact volumes (multi-ACV). It integrates with PyMOL to accelerate FRET-assisted, integrative structural modeling.


extra:
  recipe-maintainers:
    - fdsteffen
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