- Aug 04, 2017
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GarrettTow authored
There was the typo "requiers" in the Restrictions section of compute_voronoi_atom.txt.
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- Jul 24, 2017
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Steve Plimpton authored
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sjplimp authored
LICENSE: update address of Free Software Foundation
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sjplimp authored
Add a (contrived) molecular example for USER-QUIP
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sjplimp authored
Collected bug fixes and small updates
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- Jul 23, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 22, 2017
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Axel Kohlmeyer authored
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Max Veit authored
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Axel Kohlmeyer authored
- expand comments to provide more details on the choice of exclusion settings - comment out dump file generation
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Max Veit authored
This example showcases the use of different 'special_bonds' settings for different pair styles, so quip gets all the bonded neighbours but lj can exclude them if it needs to. The results have been checked against a pure quip implementation of the potential; the expected lammps output is included. DISCLAIMER: This example mixes parameters for methane and silane and is NOT intended to be a realistic representation of either system.
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Christoph Junghans authored
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- Jul 21, 2017
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Axel Kohlmeyer authored
we may make this a run time setting by connecting this code to a command.
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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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- Jul 20, 2017
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sjplimp authored
Bugfix for USER-REAXC and reaxc in KOKKOS and USER-OMP
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
this addresses the issue reported by stan and ishan
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sjplimp authored
update of Fortran-DFTB interface to be compatible with fix msst
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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sjplimp authored
avoid makefile failure, if LAMMPS has not been configured yet
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Steve Plimpton authored
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Axel Kohlmeyer authored
Merge branch 'colvars-safer-makefiles' of https://github.com/giacomofiorin/lammps into colvars-quickfix
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Giacomo Fiorin authored
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Giacomo Fiorin authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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sjplimp authored
Make.py removal and manual cleanup
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sjplimp authored
Update Colvars to version 2017-07-15 and support automated builds for it
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sjplimp authored
Modified USER-QUIP interface to pass lammps atom IDs
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sjplimp authored
Collected changes for issues detected by gcc -fsanitize
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with multiple threads in use
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Giacomo Fiorin authored
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Giacomo Fiorin authored
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- Jul 19, 2017
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Giacomo Fiorin authored
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Axel Kohlmeyer authored
support QUIP wrapper API version query, relax hybrid restriction to allow hybrid/overlay, update docs
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