- May 18, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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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.
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Axel Kohlmeyer authored
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- May 17, 2017
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Axel Kohlmeyer authored
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
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Richard Berger authored
Implements a class loader which takes a fully qualified Python class name, loads the module and creates an object instance. To add flexibility, the current working directory and the directory specified by the LAMMPS_POTENTIALS environment variable are added to the module search path.
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- May 15, 2017
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Richard Berger authored
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Richard Berger authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- May 14, 2017
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Axel Kohlmeyer authored
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- May 12, 2017
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Richard Berger authored
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Richard Berger authored
Allows to call a python function at defined points in the integration loop
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- Apr 12, 2017
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Richard Berger authored
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- Oct 06, 2016
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Steve Plimpton authored
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- Mar 17, 2015
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sjplimp authored
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13238 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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