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Update pair nb3b harmonic

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This commit is contained in:
Richard Berger
2020-05-28 16:05:02 -04:00
parent e206647717
commit cadc374e0b
3 changed files with 69 additions and 99 deletions
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19
unittest/formats/test_potential_file_reader.cpp
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@ -12,6 +12,7 @@
#include "MANYBODY/pair_tersoff_zbl.h"
#include "MANYBODY/pair_gw.h"
#include "MANYBODY/pair_gw_zbl.h"
#include "MANYBODY/pair_nb3b_harmonic.h"
#include <mpi.h>
@ -26,6 +27,7 @@ const int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairGW::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE;
class PotenialFileReaderTest : public ::testing::Test {
protected:
@ -85,7 +87,7 @@ TEST_F(PotenialFileReaderTest, Tersoff) {
TEST_F(PotenialFileReaderTest, TersoffMod) {
::testing::internal::CaptureStdout();
PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff");
PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE);
@ -94,7 +96,7 @@ TEST_F(PotenialFileReaderTest, TersoffMod) {
TEST_F(PotenialFileReaderTest, TersoffModC) {
::testing::internal::CaptureStdout();
PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff");
PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE);
@ -103,7 +105,7 @@ TEST_F(PotenialFileReaderTest, TersoffModC) {
TEST_F(PotenialFileReaderTest, TersoffZBL) {
::testing::internal::CaptureStdout();
PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff");
PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE);
@ -121,13 +123,22 @@ TEST_F(PotenialFileReaderTest, GW) {
TEST_F(PotenialFileReaderTest, GWZBL) {
::testing::internal::CaptureStdout();
PotentialFileReader reader(lmp, "SiC.gw.zbl", "GWZBL");
PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE);
}
TEST_F(PotenialFileReaderTest, Nb3bHarmonic) {
::testing::internal::CaptureStdout();
PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE);
}
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);