Add calculation conversion example and instructions

OpenChemistry / mongochemdeploy

Scripts to install/deploy the MongoChem server/web client

BSD 3-Clause "New" or "Revised" License

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Add calculation conversion example and instructions #101

Closed bnmajor closed 3 years ago

bnmajor commented 4 years ago

Provide a sample script that can currently convert PSI4 or NWChem raw output into the neccessary cjson format. Defines the requirements for a parameters file used in completing the conversion.

Signed-off-by: Brianna Major brianna.major@kitware.com

bnmajor commented 4 years ago

Yes it should still be good to go