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add test for the library interface to clearstep_compute and addstep_compute

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This commit is contained in:
Axel Kohlmeyer
2025-01-27 12:25:46 -05:00
parent 0fde98cfbc
commit 6398a7c7aa
1 changed files with 74 additions and 0 deletions
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74
unittest/c-library/test_library_properties.cpp
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@ -3,9 +3,12 @@
#include "library.h"
#include "atom.h"
#include "compute.h"
#include "lammps.h"
#include "lmptype.h"
#include "modify.h"
#include "platform.h"
#include <string>
#include <vector>
@ -668,6 +671,77 @@ TEST_F(LibraryProperties, neighlist)
}
};
static constexpr char lj_setup[] = "lattice fcc 0.8442\n"
"region box block 0 10 0 10 0 10\n"
"create_box 1 box\n"
"create_atoms 1 box\n"
"mass 1 1.0\n"
"pair_style lj/cut 2.5\n"
"pair_coeff 1 1 1.0 1.0\n"
"fix 1 all nve\n";
TEST_F(LibraryProperties, step_compute)
{
::testing::internal::CaptureStdout();
lammps_commands_string(lmp, lj_setup);
lammps_command(lmp, "compute pr all pressure thermo_temp");
lammps_command(lmp, "fix av all ave/time 2 1 2 c_pr mode scalar");
lammps_command(lmp, "run 2 post no");
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
if (lammps_has_error(lmp)) {
char buf[2048];
lammps_get_last_error_message(lmp, buf, 2048);
FAIL() << buf << "\n";
}
auto lammps = (LAMMPS_NS::LAMMPS *)lmp;
auto icomp = lammps->modify->get_compute_by_id("pr");
EXPECT_EQ(icomp->ntime, 2);
EXPECT_EQ(icomp->tlist[0], 4);
EXPECT_EQ(icomp->tlist[1], 2);
EXPECT_EQ(icomp->invoked_flag, 0);
EXPECT_EQ(icomp->invoked_scalar, 2);
EXPECT_EQ(icomp->invoked_vector, -1);
lammps_clearstep_compute(lmp);
EXPECT_EQ(icomp->invoked_flag, 0);
EXPECT_EQ(icomp->invoked_scalar, 2);
EXPECT_EQ(icomp->invoked_vector, -1);
bigint nextstep = 6;
lammps_addstep_compute(lmp, (void *)&nextstep);
EXPECT_EQ(icomp->ntime, 3);
EXPECT_EQ(icomp->tlist[0], 6);
EXPECT_EQ(icomp->tlist[1], 4);
EXPECT_EQ(icomp->tlist[2], 2);
EXPECT_EQ(icomp->invoked_flag, 0);
EXPECT_EQ(icomp->invoked_scalar, 2);
EXPECT_EQ(icomp->invoked_vector, -1);
lammps_command(lmp, "run 4 post no");
EXPECT_EQ(icomp->ntime, 2);
EXPECT_EQ(icomp->tlist[0], 8);
EXPECT_EQ(icomp->tlist[1], 6);
EXPECT_EQ(icomp->invoked_flag, 0);
EXPECT_EQ(icomp->invoked_scalar, 6);
EXPECT_EQ(icomp->invoked_vector, -1);
lammps_command(lmp, "run 2 post no");
EXPECT_EQ(icomp->ntime, 2);
EXPECT_EQ(icomp->tlist[0], 10);
EXPECT_EQ(icomp->tlist[1], 8);
EXPECT_EQ(icomp->invoked_flag, 0);
EXPECT_EQ(icomp->invoked_scalar, 8);
EXPECT_EQ(icomp->invoked_vector, -1);
nextstep = 9;
lammps_addstep_compute(lmp, (void *)&nextstep);
lammps_command(lmp, "run 1 post no");
EXPECT_EQ(icomp->ntime, 2);
EXPECT_EQ(icomp->tlist[0], 10);
EXPECT_EQ(icomp->tlist[1], 9);
EXPECT_EQ(icomp->invoked_flag, 0);
EXPECT_EQ(icomp->invoked_scalar, -1);
EXPECT_EQ(icomp->invoked_vector, -1);
icomp->compute_scalar();
EXPECT_EQ(icomp->invoked_scalar, 9);
}
TEST_F(LibraryProperties, has_error)
{
EXPECT_EQ(lammps_has_error(lmp), 0);