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Merge branch 'master' into master

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This commit is contained in:
Stan Moore
2019-08-19 15:55:39 -06:00
committed by GitHub
parent 2a04e41287 8cfdf4fad5
commit 9a849a4d4f
2303 changed files with 73936 additions and 25116 deletions
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20
src/pair.cpp
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@ -15,24 +15,18 @@
Contributing author: Paul Crozier (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <cctype>
#include <cfloat>
#include <climits>
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "pair.h"
#include <mpi.h>
#include <cfloat> // IWYU pragma: keep
#include <climits> // IWYU pragma: keep
#include <cmath>
#include <cstring>
#include "atom.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "domain.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
#include "update.h"
#include "modify.h"
#include "compute.h"
#include "suffix.h"
#include "atom_masks.h"
@ -187,6 +181,10 @@ void Pair::modify_params(int narg, char **arg)
else if (strcmp(arg[iarg+1],"no") == 0) compute_flag = 0;
else error->all(FLERR,"Illegal pair_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"nofdotr") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
no_virial_fdotr_compute = 1;
++iarg;
} else error->all(FLERR,"Illegal pair_modify command");
}
}