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paesanilab / MBX

MBX is an energy and force calculator for data-driven many-body simulations.
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correlation.dat 2nd column incorrect for fit-2b-ttm #66

Closed ctangtar closed 4 years ago

ctangtar commented 4 years ago

for fit-2b-ttm, the predicted energy from the ttm model(2nd column of correlation.dat) is printed incorrectly. when printing to corrleation.dat, the dispersion is uses the wrong parameters, change final_l to final_nl.

agoetz commented 4 years ago

Thank you for catching and reporting. I opened a bugfix PR in potential_fitting with @chemphys to review. Closing this issue here as it is fixed in potential_fitting. Thanks!