- Jun 22, 2017
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Axel Kohlmeyer authored
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- Jun 20, 2017
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Steve Plimpton authored
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- Jun 19, 2017
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Emile Maras authored
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- Jun 16, 2017
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Steve Plimpton authored
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- Jun 15, 2017
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Oliver Henrich authored
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Oliver Henrich authored
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- Jun 14, 2017
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dstelter92 authored
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dstelter92 authored
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dstelter92 authored
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- Jun 13, 2017
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Axel Kohlmeyer authored
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- Jun 02, 2017
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Emile Maras authored
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- May 31, 2017
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Axel Kohlmeyer authored
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- May 30, 2017
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Steve Plimpton authored
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- May 29, 2017
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Emile Maras authored
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
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Emile Maras authored
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
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- May 22, 2017
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Axel Kohlmeyer authored
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- 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
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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 16, 2017
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Axel Kohlmeyer authored
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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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- May 11, 2017
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Steve Plimpton authored
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