QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on August 3, 2016, 04:48

Title: Computational Chemistry Importer?
Post by: markmick 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

Title: Re: Computational Chemistry Importer?
Post by: Umberto Martinez 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.