RMG-Py/.conda/meta.yaml at 58b084b81ed407828d83967c1c146edc2ab8de85 · ReactionMechanismGenerator/RMG-Py · GitHub

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# meta.yaml
#
# welcome to meta.yaml, poor soul that you are. this file specifies the 'recipe' for compiling
# RMG-Py into binaries which can then be uploaded for access via the conda package manager
# to use this file, you can follow the procedure shown in .github/workflows/conda_build.yml
#
# Variant axes (python, numpy) are pinned in .conda/conda_build_config.yaml so that
# conda-build does not enumerate every combination from its internal defaults.
#
package:
  name: rmg
  version: 4.0.0

source:
  path: ../

build:
  number: 0
  script: |
    {{ PYTHON }} utilities.py check-pydas  # write the rmgpy/solver/settings.pxi file
    {{ PYTHON }} setup.py install --single-version-externally-managed --record=record.txt

requirements:
  build:
    - {{ compiler('c') }}
  host: &runtime_requirements
    - conda-forge::cairo
    - conda-forge::cairocffi
    - conda-forge::ffmpeg >=7
    - conda-forge::xlrd
    - conda-forge::xlwt
    - conda-forge::h5py >=3.10
    - conda-forge::graphviz >=12
    - conda-forge::markupsafe
    - conda-forge::psutil
    - conda-forge::ncurses
    - conda-forge::suitesparse
    - conda-forge::pyopenssl >24
    - conda-forge::coolprop
    - conda-forge::cantera >=3.0
    - conda-forge::mopac
    - conda-forge::cclib >=1.6.3,<1.9
    - conda-forge::openbabel >=3
    - conda-forge::rdkit >=2024
    # python intentionally left loose so the CI matrix (via CONDA_PY)
    # can pin it without a contradictory-deps error. The real variant pin
    # lives in .conda/conda_build_config.yaml.
    - conda-forge::python >=3.9,<3.12
    - conda-forge::setuptools >=70,<80
    - conda-forge::cython >=3.0,<3.1
    - conda-forge::scikit-learn >=1.3
    - conda-forge::scipy >=1.13
    - conda-forge::numpy >=1.24,<2
    - conda-forge::pydot
    - conda-forge::jinja2
    - conda-forge::pymongo
    - conda-forge::pyparsing
    - conda-forge::pyyaml
    - conda-forge::networkx
    - conda-forge::pyutilib
    - conda-forge::matplotlib >=3.5
    - conda-forge::mpmath
    - conda-forge::pandas >=2
    - conda-forge::gprof2dot
    - conda-forge::numdifftools
    - conda-forge::quantities !=0.16.0,!=0.16.1
    - rmg::pysidt-rmg >=1.2
    - rmg::pydas >=1.0.3
    - rmg::pydqed >=1.0.3
    - rmg::symmetry
    - rmg::rmgdatabase =4.0.0
    - blas=*=openblas
  run: *runtime_requirements
test:
  # Keep this minimal: test commands below run import checks plus two example
  # command-line runs, and do not invoke the pytest suite.
  source_files:
    - 'examples/rmg/superminimal'
    - 'examples/arkane/networks/n-butanol_msc'
  imports:
    - rmgpy
    - arkane
  commands:
    - rmg.py examples/rmg/superminimal/input.py
    - Arkane.py examples/arkane/networks/n-butanol_msc/input.py

about:
  home: https://github.com/ReactionMechanismGenerator/RMG-Py
  license: MIT
  summary: "A program for automatically generating kinetic models of chemical reaction mechanisms."