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Write essential information into formats readable by visualizers #195

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Madu86 opened this issue May 17, 2021 · 1 comment
Open

Write essential information into formats readable by visualizers #195

Madu86 opened this issue May 17, 2021 · 1 comment
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enhancement New feature or request

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Madu86 commented May 17, 2021

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.
@Madu86 Madu86 added the enhancement New feature or request label May 17, 2021
@Madu86 Madu86 self-assigned this May 17, 2021
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agoetz commented Feb 17, 2023

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

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