- May 18, 2017
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sjplimp authored
Doc and example fixes
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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sjplimp authored
update docs before patch release
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Steve Plimpton authored
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sjplimp authored
convert bigint values for bonds/angles/dihedrals/impropers to doubles
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sjplimp authored
Add python pair style for implementing simple pairwise additive potentials in python
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
convert bigint values for bonds/angles/dihedrals/impropers to doubles when evaluating those keywords in variable expressions
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Richard Berger authored
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sjplimp authored
port thread-safe temperature biasing from LAMMPS-ICMS
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sjplimp authored
Import multi-element compatible pair style edip as edip/multi
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sjplimp authored
Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
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sjplimp authored
Add Gao-Weber manybody styles
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sjplimp authored
AIREBO spline code out-of-bounds and bondorder derivative bugfix and refactor
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sjplimp authored
Collected small updates and bugfixes
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sjplimp authored
corrections to pair style morse/smooth/linear
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sjplimp authored
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species update from Stan
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
lock the sphinx command to version 1.5.6, since version 1.6.x seems to break one of the extensions we use
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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
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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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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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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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