Commit1 JT 060219

- added all min/spin tests in src/SPIN/neb_spin.cpp
- added lbfgs to .gitignore
- commit before pull/merge
This commit is contained in:
julient31
2019-07-02 16:02:36 -06:00
parent 3adc23a770
commit 66a5041973
3 changed files with 12 additions and 9 deletions

2
src/.gitignore vendored
View File

@ -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

View File

@ -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