- changed status to resolved
Fixes needed in save_to_prophet()
Issue #220
resolved
Per the email chain with Duy Le:
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A warning should ALWAYS be printed to alert the user that they should check that the Amp and PROPhet/LAMMPS codes give identical energies/forces for their system and NNP before they use PROPhet/LAMMPS to run MD. We should remove the current warnings that are given for using high eta values.
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Zeta and gamma should not be converted to integers before writing to the PROPhet/LAMMPS input file (this is currently done in lines 134-135 of convert.py).
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Resolved by pull request #37.