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.conda/meta.yaml

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@@ -63,6 +63,8 @@ requirements:
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- symmetry
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- chemprop==0.0.1
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- rdkit >=2020.03.3.0
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- liblapack =*=*mkl
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run:
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- cairo
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- cairocffi
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- symmetry
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- chemprop==0.0.1
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- rdkit >=2020.03.3.0
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- liblapack =*=*mkl
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test:
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requires:
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- cairo
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- symmetry
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- chemprop==0.0.1
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- rdkit >=2020.03.3.0
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- liblapack =*=*mkl
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source_files:
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- 'examples/rmg/superminimal'
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- 'examples/arkane/networks/n-butanol'

environment.yml

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# We should use the official channel, not sure how difficult this
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# change will be.
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- liblapack =*=*mkl
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# additional packages that are required, but not specified here (and why)
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# pydqed, pydas, mopac, and likely others require a fortran compiler (specifically gfortran)
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# in the environment. Normally we would add this to the environment file with

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