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Merge pull request #2820 from JacksonBurns/fix/conda_package
Make RMG-Py `conda` Work Again 🎉
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‎.conda/build.sh‎

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‎.conda/conda_build_config.yaml‎

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‎.conda/meta.yaml‎

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# For conda build
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# meta.yaml
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#
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# welcome to meta.yaml, poor soul that you are. this file specifies the 'recipe' for compiling
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# RMG-Py into binaries which can then be uploaded for access via the conda package manager
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# to use this file, you can follow the procedure shown in .github/workflows/conda_build.yml
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#
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package:
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name: rmg
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version: 3.2.0
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version: 3.3.0
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source:
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path: ../
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build:
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number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }}
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number: 0
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script: |
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python utilities.py check-pydas # write the rmgpy/solver/settings.pxi file
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python setup.py install --single-version-externally-managed --record=record.txt
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requirements:
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build:
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- {{ compiler('c') }} # [unix]
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- {{ compiler('c') }}
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host:
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- cython >=0.25.2
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- numpy
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- openbabel >=3
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- pydas >=1.0.2
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- pydqed >=1.0.1
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- pyrdl
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- python
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- quantities
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- rdkit >=2018
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- scipy
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- setuptools
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- conda-forge::cairo
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- conda-forge::cairocffi
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- conda-forge::ffmpeg >=7
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- conda-forge::xlrd
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- conda-forge::xlwt
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- conda-forge::h5py
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- conda-forge::graphviz >=12
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- conda-forge::markupsafe
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- conda-forge::psutil
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- conda-forge::ncurses
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- conda-forge::suitesparse
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- conda-forge::graphviz
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- conda-forge::pyopenssl >20
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- conda-forge::coolprop
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- conda-forge::cantera =2.6
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- conda-forge::mopac
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- conda-forge::cclib >=1.6.3,<1.9
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- conda-forge::openbabel >=3
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- conda-forge::rdkit >=2022.09.1
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- conda-forge::python >=3.9
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- conda-forge::setuptools <80
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- conda-forge::coverage
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- conda-forge::cython >=0.25.2,<3.1
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- conda-forge::scikit-learn
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- conda-forge::scipy >=1.9
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- conda-forge::numpy >=1.10.0,<2
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- conda-forge::pydot
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- conda-forge::jinja2
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- conda-forge::jupyter
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- conda-forge::pymongo
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- conda-forge::pyparsing
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- conda-forge::pyyaml
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- conda-forge::networkx
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- conda-forge::pytest
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- conda-forge::pytest-cov
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- conda-forge::pytest-check
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- conda-forge::pyutilib
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- conda-forge::matplotlib >=1.5
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- conda-forge::mpmath
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- conda-forge::pandas
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- conda-forge::gprof2dot
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- conda-forge::numdifftools
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- conda-forge::quantities !=0.16.0,!=0.16.1
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- conda-forge::ringdecomposerlib-python
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- rmg::pydas >=1.0.3
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- rmg::pydqed >=1.0.3
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- rmg::symmetry
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- rmg::rmgdatabase =3.3.0
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- blas=*=openblas
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run:
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- cairo
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- cairocffi
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- cantera >=2.3.0
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- cclib >=1.6.3
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- coolprop
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- coverage
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- cython >=0.25.2
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- ffmpeg
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- gprof2dot
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- graphviz
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- h5py
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- jinja2
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- jupyter
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- markupsafe
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- matplotlib >=1.5
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- mopac
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- mpmath
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- muq2
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- networkx
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- nose
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- numdifftools
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- {{ pin_compatible('numpy') }}
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- openbabel >=3
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- pandas
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- psutil
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- pydas >=1.0.2
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- pydot
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- pydqed >=1.0.1
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- pymongo
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- pyparsing
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- pyrdl
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- python
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- pyyaml
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- pyzmq
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- quantities
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- rdkit >=2018
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- rmgdatabase >=3.2.0
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- scikit-learn
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- scipy
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- symmetry
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- xlrd
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- xlwt
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- conda-forge::cairo
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- conda-forge::cairocffi
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- conda-forge::ffmpeg >=7
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- conda-forge::xlrd
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- conda-forge::xlwt
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- conda-forge::h5py
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- conda-forge::graphviz >=12
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- conda-forge::markupsafe
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- conda-forge::psutil
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- conda-forge::ncurses
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- conda-forge::suitesparse
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- conda-forge::graphviz
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- conda-forge::pyopenssl >20
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- conda-forge::coolprop
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- conda-forge::cantera =2.6
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- conda-forge::mopac
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- conda-forge::cclib >=1.6.3,<1.9
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- conda-forge::openbabel >=3
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- conda-forge::rdkit >=2022.09.1
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- conda-forge::python >=3.9
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- conda-forge::setuptools <80
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- conda-forge::coverage
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- conda-forge::cython >=0.25.2,<3.1
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- conda-forge::scikit-learn
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- conda-forge::scipy >=1.9
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- conda-forge::numpy >=1.10.0,<2
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- conda-forge::pydot
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- conda-forge::jinja2
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- conda-forge::jupyter
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- conda-forge::pymongo
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- conda-forge::pyparsing
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- conda-forge::pyyaml
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- conda-forge::networkx
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- conda-forge::pytest
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- conda-forge::pytest-cov
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- conda-forge::pytest-check
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- conda-forge::pyutilib
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- conda-forge::matplotlib >=1.5
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- conda-forge::mpmath
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- conda-forge::pandas
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- conda-forge::gprof2dot
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- conda-forge::numdifftools
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- conda-forge::quantities !=0.16.0,!=0.16.1
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- conda-forge::ringdecomposerlib-python
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- rmg::pydas >=1.0.3
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- rmg::pydqed >=1.0.3
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- rmg::symmetry
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- rmg::rmgdatabase =3.3.0
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- blas=*=openblas
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test:
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requires:
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- conda-forge::cairo
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- conda-forge::cairocffi
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- conda-forge::ffmpeg >=7
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- conda-forge::xlrd
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- conda-forge::xlwt
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- conda-forge::h5py
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- conda-forge::graphviz >=12
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- conda-forge::markupsafe
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- conda-forge::psutil
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- conda-forge::ncurses
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- conda-forge::suitesparse
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- conda-forge::graphviz
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- conda-forge::pyopenssl >20
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- conda-forge::coolprop
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- conda-forge::cantera =2.6
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- conda-forge::mopac
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- conda-forge::cclib >=1.6.3,<1.9
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- conda-forge::openbabel >=3
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- conda-forge::rdkit >=2022.09.1
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- conda-forge::python >=3.9
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- conda-forge::setuptools <80
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- conda-forge::coverage
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- conda-forge::cython >=0.25.2,<3.1
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- conda-forge::scikit-learn
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- conda-forge::scipy >=1.9
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- conda-forge::numpy >=1.10.0,<2
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- conda-forge::pydot
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- conda-forge::jinja2
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- conda-forge::jupyter
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- conda-forge::pymongo
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- conda-forge::pyparsing
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- conda-forge::pyyaml
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- conda-forge::networkx
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- conda-forge::pytest
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- conda-forge::pytest-cov
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- conda-forge::pytest-check
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- conda-forge::pyutilib
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- conda-forge::matplotlib >=1.5
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- conda-forge::mpmath
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- conda-forge::pandas
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- conda-forge::gprof2dot
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- conda-forge::numdifftools
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- conda-forge::quantities !=0.16.0,!=0.16.1
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- conda-forge::ringdecomposerlib-python
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- rmg::pydas >=1.0.3
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- rmg::pydqed >=1.0.3
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- rmg::symmetry
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- rmg::rmgdatabase =3.3.0
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- blas=*=openblas
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source_files:
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- 'examples/rmg/superminimal'
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- 'examples/arkane/networks/n-butanol'
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- 'examples/arkane/networks/n-butanol_msc'
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imports:
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- rmgpy
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- arkane
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commands:
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- rmg.py examples/rmg/superminimal/input.py # [unix]
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- Arkane.py examples/arkane/networks/n-butanol/input.py # [unix]
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- python %SCRIPTS%\rmg.py examples\rmg\superminimal\input.py # [win]
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- python %SCRIPTS\Arkane.py examples\arkane\networks\n-butanol\input.py # [win]
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- rmg.py examples/rmg/superminimal/input.py
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- Arkane.py examples/arkane/networks/n-butanol_msc/input.py
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about:
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home: https://github.com/ReactionMechanismGenerator/RMG-Py

‎.github/workflows/conda_build.yml‎

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name: Conda Build
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concurrency:
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group: ${{ github.workflow }}-${{ github.ref }}
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cancel-in-progress: true
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on:
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pull_request:
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workflow_dispatch:
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push:
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branches:
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- stable
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jobs:
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build-linux:
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runs-on: ubuntu-latest
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build:
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strategy:
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fail-fast: false
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matrix:
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os: [ubuntu-latest, macos-13, macos-latest]
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numpy-version: ["1.26"]
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python-version: ["3.9"]
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runs-on: ${{ matrix.os }}
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name: Build ${{ matrix.os }} Python ${{ matrix.python-version }} Numpy ${{ matrix.numpy-version }}
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defaults:
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run:
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shell: bash -l {0}
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steps:
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- uses: actions/checkout@v2
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- uses: conda-incubator/setup-miniconda@v2
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- uses: actions/checkout@v4
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- name: Setup Miniforge
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uses: conda-incubator/setup-miniconda@v3
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with:
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environment-file: environment.yml
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python-version: 3.7
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activate-environment: rmg_env
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- name: Conda info
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miniforge-variant: Miniforge3
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miniforge-version: latest
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auto-update-conda: true
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show-channel-urls: true
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conda-remove-defaults: "true"
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auto-activate-base: "true"
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activate-environment: ""
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- name: Install Build Tools
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run: conda install python anaconda-client conda-build
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- name: Configure Auto-Upload
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if: github.ref == 'refs/heads/stable'
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run: |
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conda info
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conda list
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conda config --set anaconda_upload yes
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- name: Build Binary
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env:
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CONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
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run: |
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conda install -y conda-build
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conda install -y anaconda-client
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# set a default value to the conda_token if needed (like from forks)
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: "${CONDA_TOKEN:=${{ secrets.ANACONDA_TOKEN }}}"
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: "${CONDA_TOKEN:=default_value}"
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echo "CONDA_TOKEN=$CONDA_TOKEN" >> $GITHUB_ENV
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conda config --add channels rmg
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conda config --set anaconda_upload yes
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conda build --token $CONDA_TOKEN --user rmg .conda
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build-osx:
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runs-on: macos-latest
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defaults:
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run:
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shell: bash -l {0}
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conda config --add channels conda-forge
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CONDA_NPY=${{ matrix.numpy-version }} CONDA_PY=${{ matrix.python-version }} conda build --token $CONDA_TOKEN --user rmg .
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result:
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if: ${{ always() }}
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runs-on: ubuntu-latest
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name: Final Results
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needs: [build]
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steps:
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- uses: actions/checkout@v2
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- uses: conda-incubator/setup-miniconda@v2
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with:
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environment-file: environment.yml
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python-version: 3.7
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activate-environment: rmg_env
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- name: Conda info
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run: |
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conda info
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conda list
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- name: Build Binary
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env:
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CONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
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run: |
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conda install -y conda-build
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conda install -y anaconda-client
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conda config --add channels rmg
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conda config --set anaconda_upload yes
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xcrun --show-sdk-path
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conda build --token $CONDA_TOKEN --user rmg .conda
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- run: exit 1
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# see https://github.com/orgs/community/discussions/26822?sort=new#discussioncomment-8285141
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if: ${{ contains(needs.*.result, 'failure') || contains(needs.*.result, 'cancelled') || contains(needs.*.result, 'skipped') }}

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