lammps

Commit Graph

Author	SHA1	Message	Date
Axel Kohlmeyer	67962b15fc	a bunch refactoring changes in the python pair style and the examples - 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.	2017-05-17 20:55:48 -04:00
Axel Kohlmeyer	43efe9e417	adding Pair::single() support to python pair style and examples with the single function, python pair styles can be massively sped up and made compatible to accelerators, as one can translate the analytic force and energy functions through LAMMPS into suitable tables and then simply use the on-the-fly tables for production runs	2017-05-17 17:20:56 -04:00

Author

SHA1

Message

Date

Axel Kohlmeyer

67962b15fc

a bunch refactoring changes in the python pair style and the examples

- 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.

2017-05-17 20:55:48 -04:00

Axel Kohlmeyer

43efe9e417

adding Pair::single() support to python pair style and examples

with the single function, python pair styles can be massively
sped up and made compatible to accelerators, as one can translate
the analytic force and energy functions through LAMMPS into suitable
tables and then simply use the on-the-fly tables for production runs

2017-05-17 17:20:56 -04:00

2 Commits