Unverified Commit 2ca2d053 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'master' into improve-include-consistency

parents c5044d64 a1a77549

src/DIPOLE/atom_vec_dipole.cpp

+1 −1
Original line number Diff line number Diff line
@@ -779,7 +779,7 @@ void AtomVecDipole::data_atom(double *coord, imageint imagetmp, char **values) 
  int nlocal = atom->nlocal;

  if (nlocal == nmax) grow(0);



  tag[nlocal] = ATOTAGINT(values[0]);

  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);

  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);

  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");

src/KOKKOS/atom_vec_dpd_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -1722,7 +1722,7 @@ void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, 
  int nlocal = atom->nlocal;

  if (nlocal == nmax) grow(0);



  h_tag[nlocal] = ATOTAGINT(values[0]);

  h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);

  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);

  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");

src/KOKKOS/atom_vec_hybrid_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -974,7 +974,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val 
  int nlocal = atom->nlocal;

  if (nlocal == nmax) grow(0);



  h_tag[nlocal] = ATOTAGINT(values[0]);

  h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);

  h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);

  if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)

    error->one(FLERR,"Invalid atom h_type in Atoms section of data file");

src/KOKKOS/atom_vec_sphere_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -2547,7 +2547,7 @@ void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp, char **val 
  int nlocal = atom->nlocal;

  if (nlocal == nmax) grow(0);



  tag[nlocal] = ATOTAGINT(values[0]);

  tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);

  type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);

  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)

    error->one(FLERR,"Invalid atom type in Atoms section of data file");

src/MANYBODY/pair_bop.cpp

+3 −0
Original line number Diff line number Diff line
@@ -3735,6 +3735,9 @@ double PairBOP::sigmaBo(int itmp, int jtmp) 
          if(sigma_f[iij]==0.5&&sigma_k[iij]==0.0) {

            sigB=dsigB1;

            pp1=2.0*betaS_ij;

            xtmp[0]=x[bt_j][0]-x[bt_i][0];

            xtmp[1]=x[bt_j][1]-x[bt_i][1];

            xtmp[2]=x[bt_j][2]-x[bt_i][2];

            for(pp=0;pp<3;pp++) {

              bt_sg[m].dSigB[pp]=dsigB2*bt_sg[m].dSigB1[pp];

            }

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