Commit 66a50419 authored by julient31's avatar julient31
Browse files

Commit1 JT 060219 

- added all min/spin tests in src/SPIN/neb_spin.cpp
- added lbfgs to .gitignore
- commit before pull/merge
parent 3adc23a7

src/.gitignore

+2 −0
Changes for src/.gitignore: 2 added lines, 0 removed lines.
Original line number Diff line number Diff line
@@ -163,6 +163,8 @@ 
/min_spin.h

/min_spin_oso_cg.cpp

/min_spin_oso_cg.h

/min_spin_oso_lbfgs.cpp

/min_spin_oso_lbfgs.h

/neb_spin.cpp

/neb_spin.h

/pair_spin.cpp

src/SPIN/neb_spin.cpp

+3 −2
Changes for src/SPIN/neb_spin.cpp: 3 added lines, 2 removed lines.
Original line number Diff line number Diff line
@@ -50,6 +50,7 @@ 
#include "memory.h"

#include "error.h"

#include "math_const.h"

#include "utils.h"



using namespace LAMMPS_NS;

using namespace MathConst;
@@ -194,8 +195,8 @@ void NEBSpin::run() 


  if (update->minimize->searchflag)

    error->all(FLERR,"NEBSpin requires damped dynamics minimizer");

  if (strcmp(update->minimize_style,"spin") != 0)

    error->all(FLERR,"NEBSpin requires spin minimizer");

  if (!utils::strmatch(update->minimize_style,"^spin"))

    error->all(FLERR,"NEBSpin requires a spin minimizer");



  // setup regular NEBSpin minimization

src/SPIN/min_spin_oso_lbfgs.cpp

+7 −7

File changed.

Contains only whitespace changes.

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