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The SimulatedDensityOfStates Algorithm in Mantid reads frequencies and optionally eigenvectors from Castep output files, providing a few useful plotting options.
It would be helpful to permit import of force constants data using Euphonic's import features:
to provide support for a wider range of atomistic codes (via Phonopy)
to allow dense q-point sampling of Brillouin Zone even if this was not in the original calculation data
This will require packaging of Euphonic with Mantid, which will likely introduce some challenges of its own. By targeting this relatively simple and unused Algorithm we can solve those problems while avoiding entanglement with the more complex Abins Algorithm.
As such this soft-blocks Abins/Euphonic integration tasks #67#68
The text was updated successfully, but these errors were encountered:
ajjackson
changed the title
Mantid: use Euphonic to update
Mantid: use Euphonic for force constant import to SimulatedDensityOfStates algorithm
Feb 22, 2021
The SimulatedDensityOfStates Algorithm in Mantid reads frequencies and optionally eigenvectors from Castep output files, providing a few useful plotting options.
It would be helpful to permit import of force constants data using Euphonic's import features:
This will require packaging of Euphonic with Mantid, which will likely introduce some challenges of its own. By targeting this relatively simple and unused Algorithm we can solve those problems while avoiding entanglement with the more complex Abins Algorithm.
As such this soft-blocks Abins/Euphonic integration tasks #67 #68
The text was updated successfully, but these errors were encountered: