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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: Sqw: phonons: support TurboMole #123

Closed farhi closed 6 years ago

farhi commented 6 years ago

Could try out turbomole which has an ASE calculator:

has a demo license for testing.