Support for batch-generating inputs as a template

OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

https://two.avogadro.cc/

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

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Support for batch-generating inputs as a template #177

Open ghutchis opened 7 years ago

ghutchis commented 7 years ago

From @Diazonium on March 18, 2017 20:24

It would be very useful to be able to batch-generate inputs for Gaussian, when you have a multi-molecule file loaded, for example when you want to do conformational analysis.

Copied from original issue: OpenChemistry/avogadroapp#56

ghutchis commented 7 years ago

Agreed. At the moment, the holdup is on handling multi-molecule files.

ghutchis commented 6 years ago

Requires #163