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Additions to CREGEN, --ohess rruntype #263

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pprcht merged 2 commits into crest-lab:master from pprcht:devel

Feb 13, 2024

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pprcht commented Feb 13, 2024

Introduce a module to load an interface for the CREGEN routine.
Addition of a dedicated --ohess runtype, analogous to xtb's version of it.

pprcht added 2 commits

February 10, 2024 20:01


          Internal update of CREGEN interface

ea95b14

Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>


          add ohess function similar to xtb code

0e2e5bf

Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>

pprcht merged commit 095514e into crest-lab:master

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