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McStasMcXtrace / iFit

a simple library to analyze data (with McCode and Phonons/DFT hooks). :warning: this project has been moved to https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop
http://ifit.mccode.org
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Models: Phonons: compute 'properties' on equilibrium #118

Closed farhi closed 6 years ago

farhi commented 6 years ago

Currently the properties are computed after all displacements, which requires to reload Atoms and recompute the equilibrium state.

Inserting the 'properties' after the equilibrium step, and before the actual displacements would allow to save time. This requires to 'run' to have as first step 'equilibrium' and return in 'single=True' mode.

farhi commented 6 years ago

The current procedure works OK. Keep it as is.