Write essential information into formats readable by visualizers

merzlab / QUICK

QUICK: A GPU-enabled ab intio quantum chemistry software package

Mozilla Public License 2.0

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Write essential information into formats readable by visualizers #195

Open Madu86 opened 3 years ago

Madu86 commented 3 years ago

Current version of QUICK doesn't write output files readable by visualization software (eg. Avogadro, VMD, molden and etc.). This is an important feature and should be added to QUICK ASAP. As a first step, exporting coordinates, charges, orbitals, energies, electron densities and potentials into molden and QCSchema/JSON formats can be done. @agoetz Please add if you have any thoughts.

agoetz commented 1 year ago

Output of Molden files has been implemented. QCSchema still to be added.