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Merge pull request #278 from akohlmey/pair-agni

Authored by sjplimp <sjplimp@sandia.gov> on Nov 17 2016, 17:04.

Description

Merge pull request #278 from akohlmey/pair-agni

Implementation of the AGNI manybody potential

Event Timeline

GitHub <noreply@github.com> committed rLAMMPS74c0e4dd5c10: Merge pull request #278 from akohlmey/pair-agni (authored by sjplimp <sjplimp@sandia.gov>).Nov 17 2016, 17:04

Merged Changes

CommitAuthorDetailsCommitted
57124b9b2509Axel Kohlmeyer
update documentation metadata files for recent changes 
Nov 12 2016
03b3834fe3b2Axel Kohlmeyer
add documentation for pair style agni 
Nov 12 2016
d0124eac95e1Axel Kohlmeyer
optimized data access and using approximate exponential for USER-OMP version 
Nov 12 2016
5685131fe233Axel Kohlmeyer
add USER-OMP version of pair style agni 
Nov 12 2016
22fc92f9d87dAxel Kohlmeyer
use special ev_tally() function suitable for this kind of force compute 
Nov 12 2016
b9770766a854Axel Kohlmeyer
add adatom and vacancy examples for AGNI pair style 
Nov 12 2016
9cc0c8badd0aAxel Kohlmeyer
error exit when requested element is not in potential file 
Nov 12 2016
6e1492a86c78Axel Kohlmeyer
add potential file for pair style AGNI 
Nov 12 2016
9b0987d8c4a7Axel Kohlmeyer
first complete implementation of AGNI pair style 
Nov 11 2016
e453adaf8118Axel Kohlmeyer
implemented parser for 1 element potential files 
Nov 11 2016
801111a7abfaAxel Kohlmeyer
dummy framework implementation for AGNI pair style 
Nov 10 2016