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whitespace; versionadded tags

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This commit is contained in:
Karl Hammond
2022-12-04 00:27:48 -06:00
parent f381a78c46
commit 162f2f9384
2 changed files with 52 additions and 41 deletions
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4
doc/src/Fortran.rst
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@ -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
@ -1611,6 +1613,8 @@ 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 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

87
unittest/fortran/wrap_gather_scatter.cpp
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@ -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();
lammps_command(lmp, "run 0");
int ids[2] = {3, 1};
int *tag = lmp->atom->tag;
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);
#ifdef LAMMPS_BIGBIG
GTEST_SKIP();
#else
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int ids[2] = {3, 1};
int *tag = lmp->atom->tag;
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++) {
if(tag[i] == ids[0]) pe[0] = pa_pe[i];
if(tag[i] == ids[1]) pe[1] = pa_pe[i];
}
for (int i = 0; i < nlocal; i++) {
if(tag[i] == ids[0]) pe[0] = pa_pe[i];
if(tag[i] == ids[1]) pe[1] = pa_pe[i];
}
double ftn_pe[2];
f_lammps_gather_pe_atom_subset(ids, ftn_pe);
EXPECT_DOUBLE_EQ(ftn_pe[0], pe[0]);
EXPECT_DOUBLE_EQ(ftn_pe[1], pe[1]);
double ftn_pe[2];
f_lammps_gather_pe_atom_subset(ids, ftn_pe);
EXPECT_DOUBLE_EQ(ftn_pe[0], pe[0]);
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
};