meta.yaml

{%- set base = "stanalyzer" -%}
{%- set short = "sta" -%}
{%- set tag = "1.0.0dev1" -%}
{%- set version = tag|replace('-', '_') -%}


package:
  name: {{ base }}-metapkg
  version: {{ version }}

source:
  url: https://github.com/nk53/stanalyzer/archive/refs/tags/v{{ tag }}.tar.gz
  sha256: cff3a28af7defe0c335cf7ddee68fee7244dc918a63dd32985330fe655d09f25

build:
  number: 0
  noarch: python

requirements:
  host:
    - python ={{ python_min }}
    - setuptools >=64
    - setuptools_scm >=8
    - pip

outputs:
  - name: {{ base }}
    script: build_base.sh
    requirements:
      build:
        - python ={{ python_min }}
        - setuptools >=64
        - setuptools_scm >=8
        - pip
      run:
        - python >={{ python_min }}
        - mdanalysis =2.7
        - paramiko =3.5
        - fabric =3.2
        - invoke =2.2
        - pyyaml =6.0
        - fastapi =0.115
        - uvicorn =0.32
        - jinja2 =3.1
        - sqlmodel >=0.0.22
        - email-validator =2.2
        - python-multipart >=0.0.17
        - numpy
      run_constrained:
        - hole2 =2.3
        - freesasa =2.2
        - dssp
    entry_points:
      - {{ base }} = {{ base }}.cli.{{ base }}:main
      - {{ short }}-server = {{ base }}.cli.{{ base }}:run_server
    test:
      imports:
        - {{ base }}
        - {{ base }}.cli.{{ base }}
      commands:
        - {{ base }} -h
        - {{ base }} system_size -h
  - name: {{ base }}-dev
    script: build_base.sh
    requirements:
      build:
        - python ={{ python_min }}
        - setuptools >=64
        - setuptools_scm >=8
        - pip
      run:
        - python >={{ python_min }}
        - mdanalysis =2.7
        - paramiko =3.5
        - fabric =3.2
        - invoke =2.2
        - pyyaml =6.0
        - pylsp-mypy =0.6
        - sphinx =8.1
        - sphinx-js =3.2
        - fastapi =0.115
        - uvicorn =0.32
        - jinja2 =3.1
        - sqlmodel >=0.0.22
        - email-validator =2.2
        - python-multipart >=0.0.17
      run_constrained:
        - hole2 =2.3
        - freesasa =2.2
        - dssp
    entry_points:
      - {{ base }} = {{ base }}.cli.{{ base }}:main
      - {{ short }}-server = {{ base }}.cli.{{ base }}:run_server
      - {{ short }}-finish-install = {{ base }}:finish_install
    test:
      imports:
        - {{ base }}

about:
  home: https://github.com/nk53/{{ base }}
  license: MIT
  license_file: LICENSE
  license_url: https://github.com/nk53/{{ base }}/blob/{{ short }}/LICENSE
  summary: Command-line and web interface for common simulation trajectory analysis
  description: |
    An extensible framework for analyzing molecular dynamics simulation trajectories. Several analysis programs are provided, and sophisticated users can add their own analysis types.
  dev_url: https://github.com/nk53/{{ base }}
  doc_url: https://github.com/nk53/{{ base }}/blob/{{ short }}/README.md
  doc_source_url: https://github.com/nk53/{{ base }}/blob/{{ short }}/README.md

extra:
  recipe-maintainers:
    - nk53
  feedstock-name: stanalyzer