Skip to content
Snippets Groups Projects
  • Axel Kohlmeyer's avatar
    67962b15
    a bunch refactoring changes in the python pair style and the examples · 67962b15
    Axel Kohlmeyer authored
    - make all python potential classes derived from LAMMPSPairPotential
      which contains shared functionality. We currently don't check
      for supported atom types. may want to add that again later.
    - keep track of skipped atom types in the C++ code.
    - add test against units setting. must set self.units='...' in constructor
    - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force.
    - rename potentials.py to py_pot.py
    - update test runs. some small tweaks.
    67962b15
    History
    a bunch refactoring changes in the python pair style and the examples
    Axel Kohlmeyer authored
    - make all python potential classes derived from LAMMPSPairPotential
      which contains shared functionality. We currently don't check
      for supported atom types. may want to add that again later.
    - keep track of skipped atom types in the C++ code.
    - add test against units setting. must set self.units='...' in constructor
    - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force.
    - rename potentials.py to py_pot.py
    - update test runs. some small tweaks.