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Merge pull request #490 from EmileMaras/NEB-Change

Authored by sjplimp <sjplimp@sandia.gov> on Jun 15 2017, 16:23.

Description

Merge pull request #490 from EmileMaras/NEB-Change

added several features to the NEB

Details

Event Timeline

GitHub <noreply@github.com> committed rLAMMPS34cfc7bd514b: Merge pull request #490 from EmileMaras/NEB-Change (authored by sjplimp <sjplimp@sandia.gov>).Jun 15 2017, 16:23

Merged Changes

CommitAuthorDetailsCommitted
06c8e95774ccEmile Maras
corrected the fix_neb documentation 
Jun 6 2017
e03cc994673eEmile Maras
made the command options more lammps standard style 
Jun 2 2017
c904cfb8bc5fEmile Maras
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… 
May 29 2017
32c87f313180Emile Maras
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… 
May 29 2017
4002dce63984Axel Kohlmeyer
restore explicit NAN constants in output 
May 23 2017
c801cdd81fe0Axel Kohlmeyer
some more formatting cleanup in fix neb 
May 23 2017
9008a3119009Axel Kohlmeyer
more formatting cleanup 
May 23 2017
62601678cddeAxel Kohlmeyer
when growing arrays with reallocate, always check against atom->nmax and not… 
May 22 2017
081910adbc41Axel Kohlmeyer
do not try to free null communicators 
May 22 2017
f73fd0625d53Axel Kohlmeyer
rename nall class member to numall to avoid confusion with the common… 
May 22 2017
7185db98b4c7Axel Kohlmeyer
NEBLongRange was incorrectly set to false by default. revert to true. 
May 22 2017
3fd91a239ff0Axel Kohlmeyer
avoid use '&&' and '||' instead of 'and' and 'or' for consistency 
May 22 2017
8bc829c7f19eAxel Kohlmeyer
change example inputs to be backward compatible 
May 22 2017
546aed7ccde8Axel Kohlmeyer
plug some memory leaks 
May 19 2017
6ef79d371541Axel Kohlmeyer
silence several compiler warnings 
May 19 2017
c2bf3269acf4Axel Kohlmeyer
formatting cleanup. combine 8 MPI_Allreduce() calls into 1 
May 19 2017
aca16745e4ccAxel Kohlmeyer
restore spelling fix and semantic fix from upstream 
May 19 2017
a5110d81ea61Axel Kohlmeyer
correct a bunch of documentation formatting issues for updated neb and fix neb… 
May 19 2017
d4ee03c778dfEmile Maras
changed doc links 
May 18 2017
069f3e746b46Emile Maras
small formating changes 
May 18 2017
8daba0115142Emile Maras
some small formating change but does not work anymore 
May 18 2017
640edbc1d40eEmile Maras
added several features to the NEB 
May 18 2017