Commit1 JT 060219
- added all min/spin tests in src/SPIN/neb_spin.cpp - added lbfgs to .gitignore - commit before pull/merge
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2
src/.gitignore
vendored
2
src/.gitignore
vendored
@ -163,6 +163,8 @@
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/min_spin.h
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/min_spin_oso_cg.cpp
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/min_spin_oso_cg.h
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/min_spin_oso_lbfgs.cpp
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/min_spin_oso_lbfgs.h
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/neb_spin.cpp
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/neb_spin.h
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/pair_spin.cpp
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@ -50,6 +50,7 @@
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#include "memory.h"
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#include "error.h"
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#include "math_const.h"
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#include "utils.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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@ -194,8 +195,8 @@ void NEBSpin::run()
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if (update->minimize->searchflag)
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error->all(FLERR,"NEBSpin requires damped dynamics minimizer");
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if (strcmp(update->minimize_style,"spin") != 0)
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error->all(FLERR,"NEBSpin requires spin minimizer");
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if (!utils::strmatch(update->minimize_style,"^spin"))
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error->all(FLERR,"NEBSpin requires a spin minimizer");
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// setup regular NEBSpin minimization
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