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Author Topic: Computational Chemistry Importer?  (Read 3529 times)

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Offline markmick

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Computational Chemistry Importer?
« on: August 3, 2016, 04:48 »
What is the "Computational Chemistry Importer" in the LabFloor?  Couldn't find any documentation for this function.  It appears to parse NetCDF files,  But NetCDF's seem to be geographic data files, not molecular data.  Any insights?

Thanks,
Mark
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Offline Umberto Martinez

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Re: Computational Chemistry Importer?
« Reply #1 on: August 3, 2016, 22:18 »
NetCDF format is also used by ATK (all nc files ATK writes and reads)
see http://docs.quantumwise.com/manuals/Types/nlsave/nlsave.html#notes

the computational chemistry importer plugins  use cclib to parse data from many quantum chemistry codes output files.
see http://cclib.github.io/

agree, documentation about this plugin is lacking but coming soon...

PS note that you will have to choose to select "Any files" type to see and import the relevant files.
« Last Edit: August 4, 2016, 10:16 by Umberto Martinez »
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