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- using PyCall
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- using Conda
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- packages = Conda. _installed_packages ()
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- if ! (" rmg" in packages) && ! (" rmgmolecule" in packages) && (PyCall. pyversion. major != 3 || PyCall. pyversion. minor != 7 )
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- const Pkg = Base. require (Base. PkgId (Base. UUID (" 44cfe95a-1eb2-52ea-b672-e2afdf69b78f" ), " Pkg" ))
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- Conda. rm (" mamba" )
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- Conda. add (" conda=4" )
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- Conda. add (" mamba" )
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- Conda. update ()
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- Conda. add (" python=3.7" )
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- try
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- Conda. rm (" numpy" ) # get around MKL problem
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- catch e
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+ using CondaPkg
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+ using PythonCall
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+ packages = keys (CondaPkg. current_packages ())
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+ if ! (" rmg" in packages) && ! (" rmgmolecule" in packages)
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+
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+ if ! (v " 3.7" <= PythonCall. C. python_version () && PythonCall. C. python_version () <= v " 3.9" )
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+ CondaPkg. add (" python" ; version= " 3.9" )
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end
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- Conda. add (" nomkl" )
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- Conda. add (" numpy" )
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- Conda. add_channel (" mjohnson541" )
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- Conda. add_channel (" hwpang" )
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- Conda. add (" rmgmolecule" )
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- Pkg. build (" PyCall" )
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- end
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+ CondaPkg. add (" rmgmolecule" ; version= " >=0.3.0" , channel= " mjohnson541" )
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+ CondaPkg. add (" matplotlib" , channel= " conda-forge" )
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+ CondaPkg. add (" rdkit" , channel= " conda-forge" )
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+ CondaPkg. add (" pydot" , channel= " conda-forge" )
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+ end
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+
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+ const Pkg = Base. require (Base. PkgId (Base. UUID (" 44cfe95a-1eb2-52ea-b672-e2afdf69b78f" ), " Pkg" ))
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+ Pkg. build (" PythonCall" )
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