whitespace; versionadded tags

doc/src/Fortran.rst

@@ -1567,6 +1567,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
    Gather the named per-atom, per-atom fix, per-atom compute, or fix
    property/atom-based entities from all processes, unordered.
 
+   .. versionadded:: TBD
+
    This subroutine gathers data for all atoms and stores them in a
    one-dimensional allocatable array. The data will be a
    concatenation of chunks from each processor's owned atoms, in whatever order
@@ -1610,7 +1612,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
 
    Gather the named per-atom, per-atom fix, per-atom compute, or fix
    property/atom-based entities from all processes for a subset of atoms.
- 
+
+   .. versionadded:: TBD
+
    This subroutine gathers data for the requested atom IDs and stores them in a
    one-dimensional allocatable array. The data will be ordered by atom ID, but
    there is no requirement that the IDs be consecutive. If you wish to return a

unittest/fortran/wrap_gather_scatter.cpp

@@ -214,72 +214,77 @@ TEST_F(LAMMPS_gather_scatter, scatter_atoms_subset_mask)
 
 TEST_F(LAMMPS_gather_scatter, gather_bonds)
 {
-  f_lammps_setup_gather_bonds();
+    f_lammps_setup_gather_bonds();
 #ifdef LAMMPS_BIGBIG
-  EXPECT_EQ(f_lammps_test_gather_bonds_big(), 1);
+    EXPECT_EQ(f_lammps_test_gather_bonds_big(), 1);
 #else
-  EXPECT_EQ(f_lammps_test_gather_bonds_small(), 1);
+    EXPECT_EQ(f_lammps_test_gather_bonds_small(), 1);
 #endif
-
 };
 
 TEST_F(LAMMPS_gather_scatter, gather_compute)
 {
 #ifdef LAMMPS_BIGBIG
-  GTEST_SKIP()
+    GTEST_SKIP();
+#else
+    f_lammps_setup_gather_scatter();
+    lammps_command(lmp, "run 0");
+    int natoms = lmp->atom->natoms;
+    int *tag = lmp->atom->tag;
+    double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
+        LMP_TYPE_VECTOR);
+    for (int i = 0; i < natoms; i++)
+        EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
 #endif
-  f_lammps_setup_gather_scatter();
-  lammps_command(lmp, "run 0");
-  int natoms = lmp->atom->natoms;
-  int *tag = lmp->atom->tag;
-  double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
-    LMP_TYPE_VECTOR);
-  for (int i = 0; i < natoms; i++)
-    EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
 };
 
 TEST_F(LAMMPS_gather_scatter, gather_compute_concat)
 {
 #ifdef LAMMPS_BIGBIG
-  GTEST_SKIP()
+    GTEST_SKIP();
+#else
+    f_lammps_setup_gather_scatter();
+    lammps_command(lmp, "run 0");
+    int natoms = lmp->atom->natoms;
+    int *tag = lmp->atom->tag;
+    double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
+        LMP_TYPE_VECTOR);
+    for (int i = 0; i < natoms; i++)
+        EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
 #endif
-  f_lammps_setup_gather_scatter();
-  lammps_command(lmp, "run 0");
-  int natoms = lmp->atom->natoms;
-  int *tag = lmp->atom->tag;
-  double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
-    LMP_TYPE_VECTOR);
-  for (int i = 0; i < natoms; i++)
-    EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
 };
 
 TEST_F(LAMMPS_gather_scatter, gather_compute_subset)
 {
-  f_lammps_setup_gather_scatter();
+#ifdef LAMMPS_BIGBIG
-  lammps_command(lmp, "run 0");
+    GTEST_SKIP();
-  int ids[2] = {3, 1};
+#else
-  int *tag = lmp->atom->tag;
+    f_lammps_setup_gather_scatter();
-  double pe[2] = {0.0, 0.0};
+    lammps_command(lmp, "run 0");
-  int nlocal = lammps_extract_setting(lmp, "nlocal");
+    int ids[2] = {3, 1};
-  double *pa_pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
+    int *tag = lmp->atom->tag;
-    LMP_TYPE_VECTOR);
+    double pe[2] = {0.0, 0.0};
+    int nlocal = lammps_extract_setting(lmp, "nlocal");
+    double *pa_pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
+      LMP_TYPE_VECTOR);
 
-  for (int i = 0; i < nlocal; i++) {
+    for (int i = 0; i < nlocal; i++) {
-    if(tag[i] == ids[0]) pe[0] = pa_pe[i];
+      if(tag[i] == ids[0]) pe[0] = pa_pe[i];
-    if(tag[i] == ids[1]) pe[1] = pa_pe[i];
+      if(tag[i] == ids[1]) pe[1] = pa_pe[i];
-  }
+    }
 
-  double ftn_pe[2];
+    double ftn_pe[2];
-  f_lammps_gather_pe_atom_subset(ids, ftn_pe);
+    f_lammps_gather_pe_atom_subset(ids, ftn_pe);
-  EXPECT_DOUBLE_EQ(ftn_pe[0], pe[0]);
+    EXPECT_DOUBLE_EQ(ftn_pe[0], pe[0]);
-  EXPECT_DOUBLE_EQ(ftn_pe[1], pe[1]);
+    EXPECT_DOUBLE_EQ(ftn_pe[1], pe[1]);
+#endif
 };
 
 TEST_F(LAMMPS_gather_scatter, scatter_compute)
 {
 #ifdef LAMMPS_BIGBIG
     GTEST_SKIP();
-#endif
+#else
     f_lammps_setup_gather_scatter();
     int natoms = lmp->atom->natoms;
     double *pe = new double[natoms];
@@ -298,13 +303,14 @@ TEST_F(LAMMPS_gather_scatter, scatter_compute)
     EXPECT_DOUBLE_EQ(pe[2], old_pe[0]);
     delete[] old_pe;
     delete[] pe;
+#endif
 };
 
 TEST_F(LAMMPS_gather_scatter, scatter_subset_compute)
 {
 #ifdef LAMMPS_BIGBIG
     GTEST_SKIP();
-#endif
+#else
     f_lammps_setup_gather_scatter();
     int natoms = lmp->atom->natoms;
     double *pe = new double[natoms];
@@ -323,4 +329,5 @@ TEST_F(LAMMPS_gather_scatter, scatter_subset_compute)
     EXPECT_DOUBLE_EQ(pe[2], old_pe[0]);
     delete[] old_pe;
     delete[] pe;
+#endif
 };