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v1.4.0
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@lmhale99 lmhale99 released this 31 Mar 23:49
· 167 commits to master since this release
v1.4.0
398da9c

  • atomman.library and atomman.settings modules updated to reflect
    the reworked potentials package version 0.3.0.

  • atomman.load_lammps_potential and atomman.load options 'prototype'
    and 'crystal' updated for the new library module. load style
    'dft_reference' added.

  • atomman.lammps.Potential now is a function that returns either a
    potentials.record.PotentialLAMMPS or potentials.record.PotentialLAMMPSKIM
    object.

  • atomman.lammps.run now has options for passing string input scripts
    rather than reading from files, and for turning off log file output.
    atomman.lammps.checkversion simplified due to the changes to run.

  • atomman.cluster.BondAngleMap added for characterizing the three-body
    interactions as predicted by interatomic potentials.

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