enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles

src/GPU/pair_eam_alloy_gpu.cpp

@@ -138,8 +138,7 @@ void PairEAMAlloyGPU::compute(int eflag, int vflag)
     eam_alloy_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom);
   else
     eam_alloy_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom);
-  if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0)
+  if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) neighbor->build_topology();
-    neighbor->build_topology();
 }
 
 /* ----------------------------------------------------------------------
@@ -282,12 +281,8 @@ void PairEAMAlloyGPU::coeff(int narg, char **arg)
 
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg != 3 + atom->ntypes)
-
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
-  // ensure I,J args are * *
-
-  if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0)
-    error->all(FLERR, "Incorrect args for pair coefficients");
 
   // read EAM setfl file
 

src/GPU/pair_eam_fs_gpu.cpp

@@ -138,8 +138,7 @@ void PairEAMFSGPU::compute(int eflag, int vflag)
     eam_fs_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom);
   else
     eam_fs_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom);
-  if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0)
+  if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) neighbor->build_topology();
-    neighbor->build_topology();
 }
 
 /* ----------------------------------------------------------------------
@@ -282,12 +281,8 @@ void PairEAMFSGPU::coeff(int narg, char **arg)
 
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg != 3 + atom->ntypes)
-
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
-  // ensure I,J args are * *
-
-  if (strcmp(arg[0], "*") != 0 || strcmp(arg[1], "*") != 0)
-    error->all(FLERR, "Incorrect args for pair coefficients");
 
   // read EAM Finnis-Sinclair file
 

src/GPU/pair_eam_gpu.cpp

@@ -136,8 +136,7 @@ void PairEAMGPU::compute(int eflag, int vflag)
     eam_gpu_compute_force(nullptr, eflag, vflag, eflag_atom, vflag_atom);
   else
     eam_gpu_compute_force(ilist, eflag, vflag, eflag_atom, vflag_atom);
-  if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0)
+  if (atom->molecular != Atom::ATOMIC && neighbor->ago == 0) neighbor->build_topology();
-    neighbor->build_topology();
 }
 
 /* ----------------------------------------------------------------------

src/INTEL/pair_eam_alloy_intel.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -48,12 +47,7 @@ void PairEAMAlloyIntel::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
-
-  // ensure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read EAM setfl file
 
@@ -79,16 +73,17 @@ void PairEAMAlloyIntel::coeff(int narg, char **arg)
     }
     for (j = 0; j < setfl->nelements; j++)
       if (strcmp(arg[i], setfl->elements[j]) == 0) break;
-    if (j < setfl->nelements) map[i-2] = j;
+    if (j < setfl->nelements)
-    else error->all(FLERR,"No matching element in EAM potential file");
+      map[i - 2] = j;
+    else
+      error->all(FLERR, "No matching element in EAM potential file");
   }
 
   // clear setflag since coeff() called once with I,J = * *
 
   int n = atom->ntypes;
   for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
+    for (j = i; j <= n; j++) setflag[i][j] = 0;
-      setflag[i][j] = 0;
 
   // set setflag i,j for type pairs where both are mapped to elements
   // set mass of atom type if i = j
@@ -123,8 +118,7 @@ void PairEAMAlloyIntel::read_file(char *filename)
     // transparently convert units for supported conversions
 
     int unit_convert = reader.get_unit_convert();
-    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert);
-                                                            unit_convert);
     try {
       reader.skip_line();
       reader.skip_line();
@@ -164,8 +158,7 @@ void PairEAMAlloyIntel::read_file(char *filename)
         reader.next_dvector(&file->frho[i][1], file->nrho);
         reader.next_dvector(&file->rhor[i][1], file->nr);
         if (unit_convert) {
-          for (int j = 1; j < file->nrho; ++j)
+          for (int j = 1; j < file->nrho; ++j) file->frho[i][j] *= conversion_factor;
-            file->frho[i][j] *= conversion_factor;
         }
       }
 
@@ -173,8 +166,7 @@ void PairEAMAlloyIntel::read_file(char *filename)
         for (int j = 0; j <= i; j++) {
           reader.next_dvector(&file->z2r[i][j][1], file->nr);
           if (unit_convert) {
-            for (int k = 1; k < file->nr; ++k)
+            for (int k = 1; k < file->nr; ++k) file->z2r[i][j][k] *= conversion_factor;
-              file->z2r[i][j][k] *= conversion_factor;
           }
         }
       }
@@ -220,9 +212,7 @@ void PairEAMAlloyIntel::read_file(char *filename)
 
   // broadcast file->z2r
   for (int i = 0; i < file->nelements; i++) {
-    for (int j = 0; j <= i; j++) {
+    for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); }
-      MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
-    }
   }
 }
 
@@ -269,8 +259,10 @@ void PairEAMAlloyIntel::file2array()
   // then map it to last frho array of zeroes
 
   for (i = 1; i <= ntypes; i++)
-    if (map[i] >= 0) type2frho[i] = map[i];
+    if (map[i] >= 0)
-    else type2frho[i] = nfrho-1;
+      type2frho[i] = map[i];
+    else
+      type2frho[i] = nfrho - 1;
 
   // ------------------------------------------------------------------
   // setup rhor arrays
@@ -293,8 +285,7 @@ void PairEAMAlloyIntel::file2array()
   // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
 
   for (i = 1; i <= ntypes; i++)
-    for (j = 1; j <= ntypes; j++)
+    for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i];
-      type2rhor[i][j] = map[i];
 
   // ------------------------------------------------------------------
   // setup z2r arrays

src/INTEL/pair_eam_fs_intel.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -48,12 +47,7 @@ void PairEAMFSIntel::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
-
-  // ensure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read EAM Finnis-Sinclair file
 
@@ -79,16 +73,17 @@ void PairEAMFSIntel::coeff(int narg, char **arg)
     }
     for (j = 0; j < fs->nelements; j++)
       if (strcmp(arg[i], fs->elements[j]) == 0) break;
-    if (j < fs->nelements) map[i-2] = j;
+    if (j < fs->nelements)
-    else error->all(FLERR,"No matching element in EAM potential file");
+      map[i - 2] = j;
+    else
+      error->all(FLERR, "No matching element in EAM potential file");
   }
 
   // clear setflag since coeff() called once with I,J = * *
 
   int n = atom->ntypes;
   for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
+    for (j = i; j <= n; j++) setflag[i][j] = 0;
-      setflag[i][j] = 0;
 
   // set setflag i,j for type pairs where both are mapped to elements
   // set mass of atom type if i = j
@@ -123,8 +118,7 @@ void PairEAMFSIntel::read_file(char *filename)
     // transparently convert units for supported conversions
 
     int unit_convert = reader.get_unit_convert();
-    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert);
-                                                            unit_convert);
     try {
       reader.skip_line();
       reader.skip_line();
@@ -163,8 +157,7 @@ void PairEAMFSIntel::read_file(char *filename)
 
         reader.next_dvector(&file->frho[i][1], file->nrho);
         if (unit_convert) {
-          for (int j = 1; j <= file->nrho; ++j)
+          for (int j = 1; j <= file->nrho; ++j) file->frho[i][j] *= conversion_factor;
-            file->frho[i][j] *= conversion_factor;
         }
 
         for (int j = 0; j < file->nelements; j++) {
@@ -176,8 +169,7 @@ void PairEAMFSIntel::read_file(char *filename)
         for (int j = 0; j <= i; j++) {
           reader.next_dvector(&file->z2r[i][j][1], file->nr);
           if (unit_convert) {
-            for (int k = 1; k <= file->nr; ++k)
+            for (int k = 1; k <= file->nr; ++k) file->z2r[i][j][k] *= conversion_factor;
-              file->z2r[i][j][k] *= conversion_factor;
           }
         }
       }
@@ -226,9 +218,7 @@ void PairEAMFSIntel::read_file(char *filename)
 
   // broadcast file->z2r
   for (int i = 0; i < file->nelements; i++) {
-    for (int j = 0; j <= i; j++) {
+    for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); }
-      MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
-    }
   }
 }
 
@@ -275,8 +265,10 @@ void PairEAMFSIntel::file2array()
   // then map it to last frho array of zeroes
 
   for (i = 1; i <= ntypes; i++)
-    if (map[i] >= 0) type2frho[i] = map[i];
+    if (map[i] >= 0)
-    else type2frho[i] = nfrho-1;
+      type2frho[i] = map[i];
+    else
+      type2frho[i] = nfrho - 1;
 
   // ------------------------------------------------------------------
   // setup rhor arrays
@@ -303,8 +295,7 @@ void PairEAMFSIntel::file2array()
   // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
 
   for (i = 1; i <= ntypes; i++)
-    for (j = 1; j <= ntypes; j++)
+    for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i] * fs->nelements + map[j];
-      type2rhor[i][j] = map[i] * fs->nelements + map[j];
 
   // ------------------------------------------------------------------
   // setup z2r arrays

src/KOKKOS/pair_eam_alloy_kokkos.cpp

@@ -919,12 +919,7 @@ void PairEAMAlloyKokkos<DeviceType>::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
-
-  // ensure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read EAM setfl file
 

src/KOKKOS/pair_eam_fs_kokkos.cpp

@@ -920,12 +920,7 @@ void PairEAMFSKokkos<DeviceType>::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
-
-  // ensure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read EAM Finnis-Sinclair file
 

src/MANYBODY/pair_eam_alloy.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -48,7 +47,7 @@ void PairEAMAlloy::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
 
   // read EAM setfl file
 
@@ -74,16 +73,17 @@ void PairEAMAlloy::coeff(int narg, char **arg)
     }
     for (j = 0; j < setfl->nelements; j++)
       if (strcmp(arg[i], setfl->elements[j]) == 0) break;
-    if (j < setfl->nelements) map[i-2] = j;
+    if (j < setfl->nelements)
-    else error->all(FLERR,"No matching element in EAM potential file");
+      map[i - 2] = j;
+    else
+      error->all(FLERR, "No matching element in EAM potential file");
   }
 
   // clear setflag since coeff() called once with I,J = * *
 
   int n = atom->ntypes;
   for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
+    for (j = i; j <= n; j++) setflag[i][j] = 0;
-      setflag[i][j] = 0;
 
   // set setflag i,j for type pairs where both are mapped to elements
   // set mass of atom type if i = j
@@ -118,8 +118,7 @@ void PairEAMAlloy::read_file(char *filename)
     // transparently convert units for supported conversions
 
     int unit_convert = reader.get_unit_convert();
-    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert);
-                                                            unit_convert);
     try {
       reader.skip_line();
       reader.skip_line();
@@ -159,8 +158,7 @@ void PairEAMAlloy::read_file(char *filename)
         reader.next_dvector(&file->frho[i][1], file->nrho);
         reader.next_dvector(&file->rhor[i][1], file->nr);
         if (unit_convert) {
-          for (int j = 1; j < file->nrho; ++j)
+          for (int j = 1; j < file->nrho; ++j) file->frho[i][j] *= conversion_factor;
-            file->frho[i][j] *= conversion_factor;
         }
       }
 
@@ -168,8 +166,7 @@ void PairEAMAlloy::read_file(char *filename)
         for (int j = 0; j <= i; j++) {
           reader.next_dvector(&file->z2r[i][j][1], file->nr);
           if (unit_convert) {
-            for (int k = 1; k < file->nr; ++k)
+            for (int k = 1; k < file->nr; ++k) file->z2r[i][j][k] *= conversion_factor;
-              file->z2r[i][j][k] *= conversion_factor;
           }
         }
       }
@@ -215,9 +212,7 @@ void PairEAMAlloy::read_file(char *filename)
 
   // broadcast file->z2r
   for (int i = 0; i < file->nelements; i++) {
-    for (int j = 0; j <= i; j++) {
+    for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); }
-      MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
-    }
   }
 }
 
@@ -264,8 +259,10 @@ void PairEAMAlloy::file2array()
   // then map it to last frho array of zeroes
 
   for (i = 1; i <= ntypes; i++)
-    if (map[i] >= 0) type2frho[i] = map[i];
+    if (map[i] >= 0)
-    else type2frho[i] = nfrho-1;
+      type2frho[i] = map[i];
+    else
+      type2frho[i] = nfrho - 1;
 
   // ------------------------------------------------------------------
   // setup rhor arrays
@@ -288,8 +285,7 @@ void PairEAMAlloy::file2array()
   // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
 
   for (i = 1; i <= ntypes; i++)
-    for (j = 1; j <= ntypes; j++)
+    for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i];
-      type2rhor[i][j] = map[i];
 
   // ------------------------------------------------------------------
   // setup z2r arrays

src/MANYBODY/pair_eam_fs.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -49,7 +48,7 @@ void PairEAMFS::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
 
   // read EAM Finnis-Sinclair file
 
@@ -75,16 +74,17 @@ void PairEAMFS::coeff(int narg, char **arg)
     }
     for (j = 0; j < fs->nelements; j++)
       if (strcmp(arg[i], fs->elements[j]) == 0) break;
-    if (j < fs->nelements) map[i-2] = j;
+    if (j < fs->nelements)
-    else error->all(FLERR,"No matching element in EAM potential file");
+      map[i - 2] = j;
+    else
+      error->all(FLERR, "No matching element in EAM potential file");
   }
 
   // clear setflag since coeff() called once with I,J = * *
 
   int n = atom->ntypes;
   for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
+    for (j = i; j <= n; j++) setflag[i][j] = 0;
-      setflag[i][j] = 0;
 
   // set setflag i,j for type pairs where both are mapped to elements
   // set mass of atom type if i = j
@@ -114,14 +114,12 @@ void PairEAMFS::read_file(char *filename)
 
   // read potential file
   if (comm->me == 0) {
-    PotentialFileReader reader(lmp, filename, he_flag ? "eam/he" : "eam/fs",
+    PotentialFileReader reader(lmp, filename, he_flag ? "eam/he" : "eam/fs", unit_convert_flag);
-                               unit_convert_flag);
 
     // transparently convert units for supported conversions
 
     int unit_convert = reader.get_unit_convert();
-    double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
+    double conversion_factor = utils::get_conversion_factor(utils::ENERGY, unit_convert);
-                                                            unit_convert);
     try {
       reader.skip_line();
       reader.skip_line();
@@ -138,8 +136,10 @@ void PairEAMFS::read_file(char *filename)
       for (int i = 0; i < file->nelements; i++)
         file->elements[i] = utils::strdup(values.next_string());
 
-      if (he_flag) values = reader.next_values(6);
+      if (he_flag)
-      else values = reader.next_values(5);
+        values = reader.next_values(6);
+      else
+        values = reader.next_values(5);
       file->nrho = values.next_int();
       file->drho = values.next_double();
       file->nr = values.next_int();
@@ -162,8 +162,7 @@ void PairEAMFS::read_file(char *filename)
 
         reader.next_dvector(&file->frho[i][1], file->nrho);
         if (unit_convert) {
-          for (int j = 1; j <= file->nrho; ++j)
+          for (int j = 1; j <= file->nrho; ++j) file->frho[i][j] *= conversion_factor;
-            file->frho[i][j] *= conversion_factor;
         }
 
         for (int j = 0; j < file->nelements; j++) {
@@ -175,8 +174,7 @@ void PairEAMFS::read_file(char *filename)
         for (int j = 0; j <= i; j++) {
           reader.next_dvector(&file->z2r[i][j][1], file->nr);
           if (unit_convert) {
-            for (int k = 1; k <= file->nr; ++k)
+            for (int k = 1; k <= file->nr; ++k) file->z2r[i][j][k] *= conversion_factor;
-              file->z2r[i][j][k] *= conversion_factor;
           }
         }
       }
@@ -226,9 +224,7 @@ void PairEAMFS::read_file(char *filename)
 
   // broadcast file->z2r
   for (int i = 0; i < file->nelements; i++) {
-    for (int j = 0; j <= i; j++) {
+    for (int j = 0; j <= i; j++) { MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world); }
-      MPI_Bcast(&file->z2r[i][j][1], file->nr, MPI_DOUBLE, 0, world);
-    }
   }
 }
 
@@ -247,8 +243,10 @@ void PairEAMFS::file2array()
   nr = fs->nr;
   drho = fs->drho;
   dr = fs->dr;
-  if (he_flag) rhomin = rhomax - (nrho-1) * drho;
+  if (he_flag)
-  else rhomax = (nrho-1) * drho;
+    rhomin = rhomax - (nrho - 1) * drho;
+  else
+    rhomax = (nrho - 1) * drho;
 
   // ------------------------------------------------------------------
   // setup frho arrays
@@ -276,8 +274,10 @@ void PairEAMFS::file2array()
   // then map it to last frho array of zeroes
 
   for (i = 1; i <= ntypes; i++)
-    if (map[i] >= 0) type2frho[i] = map[i];
+    if (map[i] >= 0)
-    else type2frho[i] = nfrho-1;
+      type2frho[i] = map[i];
+    else
+      type2frho[i] = nfrho - 1;
 
   // ------------------------------------------------------------------
   // setup rhor arrays
@@ -304,8 +304,7 @@ void PairEAMFS::file2array()
   // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
 
   for (i = 1; i <= ntypes; i++)
-    for (j = 1; j <= ntypes; j++)
+    for (j = 1; j <= ntypes; j++) type2rhor[i][j] = map[i] * fs->nelements + map[j];
-      type2rhor[i][j] = map[i] * fs->nelements + map[j];
 
   // ------------------------------------------------------------------
   // setup z2r arrays

src/MANYBODY/pair_eam_he.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -76,7 +75,8 @@ void PairEAMHE::compute(int eflag, int vflag)
 
   if (newton_pair) {
     for (i = 0; i < nall; i++) rho[i] = 0.0;
-  } else for (i = 0; i < nlocal; i++) rho[i] = 0.0;
+  } else
+    for (i = 0; i < nlocal; i++) rho[i] = 0.0;
 
   // rho = density at each atom
   // loop over neighbors of my atoms
@@ -228,12 +228,10 @@ void PairEAMHE::compute(int eflag, int vflag)
         }
 
         if (eflag) evdwl = scale[itype][jtype] * phi;
-        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+        if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
-                             evdwl,0.0,fpair,delx,dely,delz);
       }
     }
   }
 
   if (vflag_fdotr) virial_fdotr_compute();
 }
-

src/OPENMP/pair_eam_alloy_omp.cpp

@@ -45,7 +45,8 @@ void PairEAMAlloyOMP::coeff(int narg, char **arg)
 
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
 
   // read EAM setfl file
 

src/OPENMP/pair_eam_fs_omp.cpp

@@ -45,7 +45,8 @@ void PairEAMFSOMP::coeff(int narg, char **arg)
 
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR, "Number of element to type mappings does not match number of atom types");
 
   // read EAM Finnis-Sinclair file
 

src/OPT/pair_eam_alloy_opt.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -31,5 +30,4 @@ using namespace LAMMPS_NS;
    inherit everything else from PairEAMAlloy
 ------------------------------------------------------------------------- */
 
-PairEAMAlloyOpt::PairEAMAlloyOpt(LAMMPS *lmp) :
+PairEAMAlloyOpt::PairEAMAlloyOpt(LAMMPS *lmp) : PairEAM(lmp), PairEAMAlloy(lmp), PairEAMOpt(lmp) {}
-  PairEAM(lmp), PairEAMAlloy(lmp), PairEAMOpt(lmp) {}

src/OPT/pair_eam_fs_opt.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -31,5 +30,4 @@ using namespace LAMMPS_NS;
    inherit everything else from PairEAMFS
 ------------------------------------------------------------------------- */
 
-PairEAMFSOpt::PairEAMFSOpt(LAMMPS *lmp) :
+PairEAMFSOpt::PairEAMFSOpt(LAMMPS *lmp) : PairEAM(lmp), PairEAMFS(lmp), PairEAMOpt(lmp) {}
-  PairEAM(lmp), PairEAMFS(lmp), PairEAMOpt(lmp) {}

src/OPT/pair_eam_opt.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,15 +20,16 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_eam_opt.h"
-#include <cmath>
 
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
-#include "neigh_list.h"
 #include "memory.h"
+#include "neigh_list.h"
 #include "update.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -44,24 +44,31 @@ void PairEAMOpt::compute(int eflag, int vflag)
 
   if (evflag) {
     if (eflag) {
-      if (force->newton_pair) return eval<1,1,1>();
+      if (force->newton_pair)
-      else return eval<1,1,0>();
+        return eval<1, 1, 1>();
+      else
+        return eval<1, 1, 0>();
     } else {
-      if (force->newton_pair) return eval<1,0,1>();
+      if (force->newton_pair)
-      else return eval<1,0,0>();
+        return eval<1, 0, 1>();
+      else
+        return eval<1, 0, 0>();
     }
   } else {
-    if (force->newton_pair) return eval<0,0,1>();
+    if (force->newton_pair)
-    else return eval<0,0,0>();
+      return eval<0, 0, 1>();
+    else
+      return eval<0, 0, 0>();
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-template < int EVFLAG, int EFLAG, int NEWTON_PAIR >
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairEAMOpt::eval()
-void PairEAMOpt::eval()
 {
-  typedef struct { double x,y,z; } vec3_t;
+  typedef struct {
+    double x, y, z;
+  } vec3_t;
 
   typedef struct {
     double rhor0i, rhor1i, rhor2i, rhor3i;
@@ -114,7 +121,8 @@ void PairEAMOpt::eval()
 
   auto *_noalias fast_alpha =
       (fast_alpha_t *) malloc((size_t) ntypes2 * (nr + 1) * sizeof(fast_alpha_t));
-  for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
+  for (i = 0; i < ntypes; i++)
+    for (j = 0; j < ntypes; j++) {
       auto *_noalias tab = &fast_alpha[i * ntypes * nr + j * nr];
       if (type2rhor[i + 1][j + 1] >= 0) {
         for (int m = 1; m <= nr; m++) {
@@ -137,7 +145,8 @@ void PairEAMOpt::eval()
 
   auto *_noalias fast_gamma =
       (fast_gamma_t *) malloc((size_t) ntypes2 * (nr + 1) * sizeof(fast_gamma_t));
-  for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
+  for (i = 0; i < ntypes; i++)
+    for (j = 0; j < ntypes; j++) {
       auto *_noalias tab = &fast_gamma[i * ntypes * nr + j * nr];
       if (type2rhor[i + 1][j + 1] >= 0) {
         for (int m = 1; m <= nr; m++) {
@@ -173,7 +182,8 @@ void PairEAMOpt::eval()
   if (NEWTON_PAIR) {
     int m = nlocal + atom->nghost;
     for (i = 0; i < m; i++) rho[i] = 0.0;
-  } else for (i = 0; i < nlocal; i++) rho[i] = 0.0;
+  } else
+    for (i = 0; i < nlocal; i++) rho[i] = 0.0;
 
   // rho = density at each atom
   // loop over neighbors of my atoms
@@ -214,9 +224,7 @@ void PairEAMOpt::eval()
         } else {
           fast_alpha_t &a = tabeighti[jtype * nr + nr1];
           tmprho += a.rhor3j + a.rhor2j + a.rhor1j + a.rhor0j;
-          if (NEWTON_PAIR || j < nlocal) {
+          if (NEWTON_PAIR || j < nlocal) { rho[j] += a.rhor3i + a.rhor2i + a.rhor1i + a.rhor0i; }
-            rho[j] += a.rhor3i+a.rhor2i+a.rhor1i+a.rhor0i;
-          }
         }
       }
     }
@@ -339,8 +347,7 @@ void PairEAMOpt::eval()
 
         if (EFLAG) evdwl = scale_i[jtype] * phi;
 
-        if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
+        if (EVFLAG) ev_tally(i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz);
-                             evdwl,0.0,fpair,delx,dely,delz);
       }
     }
 
@@ -349,8 +356,10 @@ void PairEAMOpt::eval()
     ff[i].z += tmpfz;
   }
 
-  free(fast_alpha); fast_alpha = nullptr;
+  free(fast_alpha);
-  free(fast_gamma); fast_gamma = nullptr;
+  fast_alpha = nullptr;
+  free(fast_gamma);
+  fast_gamma = nullptr;
 
   if (vflag_fdotr) virial_fdotr_compute();
 }