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JacksonBurnsJacksonBurns
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revise conda recipe and associated CI
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‎.conda/build.sh‎

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# Install RMG
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make install
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# lazy "install" of everything in our 'external' folder.
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# most of which should probably be elsewhere
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cp -R ${SRC_DIR}/external ${SP_DIR}

‎.conda/conda_build_config.yaml‎

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- 3.7
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numpy:
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- 1.15
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# Specifically for Travis build. Should change if building locally.
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CONDA_BUILD_SYSROOT:
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- /Library/Developer/CommandLineTools/SDKs/MacOSX10.15.sdk # [osx]

‎.conda/meta.yaml‎

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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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- lpsolve55
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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
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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
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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::coolprop
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- cantera::cantera =2.6
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- conda-forge::mopac
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- conda-forge::cclib >=1.6.3,!=1.8.0
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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 >=3.7
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- conda-forge::coverage
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- conda-forge::cython >=0.25.2
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- conda-forge::scikit-learn
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- conda-forge::scipy <1.11
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- conda-forge::numpy >=1.10.0
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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::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
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- rmg::lpsolve55
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- rmg::muq2
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- rmg::pydas >=1.0.3
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- rmg::pydqed >=1.0.3
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- rmg::pyrdl
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- rmg::symmetry
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- conda-forge::nomkl
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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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- lpsolve55
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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
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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
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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::coolprop
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- cantera::cantera =2.6
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- conda-forge::mopac
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- conda-forge::cclib >=1.6.3,!=1.8.0
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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 >=3.7
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- conda-forge::coverage
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- conda-forge::cython >=0.25.2
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- conda-forge::scikit-learn
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- conda-forge::scipy <1.11
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- conda-forge::numpy >=1.10.0
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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::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
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- rmg::lpsolve55
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- rmg::muq2
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- rmg::pydas >=1.0.3
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- rmg::pydqed >=1.0.3
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- rmg::pyrdl
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- rmg::symmetry
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- conda-forge::nomkl
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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
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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
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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::coolprop
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- cantera::cantera =2.6
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- conda-forge::mopac
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- conda-forge::cclib >=1.6.3,!=1.8.0
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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 >=3.7
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- conda-forge::coverage
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- conda-forge::cython >=0.25.2
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- conda-forge::scikit-learn
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- conda-forge::scipy <1.11
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- conda-forge::numpy >=1.10.0
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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::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
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- rmg::lpsolve55
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- rmg::muq2
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- rmg::pydas >=1.0.3
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- rmg::pydqed >=1.0.3
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- rmg::pyrdl
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- rmg::symmetry
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- conda-forge::nomkl
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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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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/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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on:
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pull_request:
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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-latest]
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runs-on: ${{ matrix.os }}
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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 Conda
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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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auto-update-conda: false
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conda-solver: libmamba
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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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CONDA_TOKEN: "need_to_add_this_secret" # ${{ 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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conda config --add channels cantera
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conda config --add channels conda-forge
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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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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

‎setup.py‎

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'scripts/standardizeModelSpeciesNames.py',
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'scripts/thermoEstimator.py',
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'scripts/isotopes.py',
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'testing/databaseTest.py',
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'test/database/databaseTest.py',
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]
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modules = []

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