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"Batch Mode" for conformer calculations #1930

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ghutchis opened this issue Jan 9, 2025 · 1 comment
Open

"Batch Mode" for conformer calculations #1930

ghutchis opened this issue Jan 9, 2025 · 1 comment
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enhancement feature changes / API changes

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@ghutchis
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ghutchis commented Jan 9, 2025

With both input generation and energy calculations, there's a need for a "batch mode" that calculates all conformers at once.

For example, you set up an input file for ORCA or Gaussian and save copies for every conformer.

Or for energy calculations, you can run multiple geometries as a batch (e.g., with GPU methods like ANI / AIMNET, etc.)

@ghutchis ghutchis added the enhancement feature changes / API changes label Jan 9, 2025
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