ICODE-ADC/lammps
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added dipole support to kokkos version, plus 2 unit tests

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This commit is contained in:
alphataubio
2024-08-04 22:57:05 -04:00
parent af203f7fc7
commit 90cdb023dd
5 changed files with 293 additions and 12 deletions
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9
unittest/force-styles/test_fix_timestep.cpp
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@ -301,6 +301,9 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
if(lmp->atom->torque_flag)
EXPECT_TORQUES("run_torques (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon);
auto *ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
@ -350,6 +353,8 @@ TEST(FixTimestep, plain)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
if(lmp->atom->torque_flag)
EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {
@ -887,6 +892,8 @@ TEST(FixTimestep, kokkos_omp)
EXPECT_POSITIONS("run_pos (normal run, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (normal run, verlet)", lmp->atom, test_config.run_vel, epsilon);
if(lmp->atom->torque_flag)
EXPECT_TORQUES("run_torque (normal run, verlet)", lmp->atom, test_config.run_torque, epsilon);
auto *ifix = lmp->modify->get_fix_by_id("test");
@ -938,6 +945,8 @@ TEST(FixTimestep, kokkos_omp)
EXPECT_POSITIONS("run_pos (restart, verlet)", lmp->atom, test_config.run_pos, epsilon);
EXPECT_VELOCITIES("run_vel (restart, verlet)", lmp->atom, test_config.run_vel, epsilon);
if(lmp->atom->torque_flag)
EXPECT_TORQUES("run_torque (restart, verlet)", lmp->atom, test_config.run_torque, epsilon);
ifix = lmp->modify->get_fix_by_id("test");
if (!ifix) {