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add unit conversion support to pair style tersoff/table

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This commit is contained in:
Axel Kohlmeyer
2020-06-24 21:05:00 -04:00
parent 361f636700
commit 00332d299b
4 changed files with 154 additions and 124 deletions
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13
unittest/formats/test_potential_file_reader.cpp
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@ -23,6 +23,7 @@
#include "MANYBODY/pair_tersoff_mod_c.h"
#include "MANYBODY/pair_tersoff_zbl.h"
#include "MANYBODY/pair_vashishta.h"
#include "USER-MISC/pair_tersoff_table.h"
#include "input.h"
#include "lammps.h"
#include "potential_file_reader.h"
@ -50,6 +51,7 @@ const int LAMMPS_NS::PairGW::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
const int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
class PotentialFileReaderTest : public ::testing::Test {
protected:
@ -140,6 +142,17 @@ TEST_F(PotentialFileReaderTest, TersoffModC)
ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
}
TEST_F(PotentialFileReaderTest, TersoffTable)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units metal");
PotentialFileReader reader(lmp, "Si.tersoff", "TersoffTable");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE);
ASSERT_EQ(utils::count_words(line), PairTersoffTable::NPARAMS_PER_LINE);
}
TEST_F(PotentialFileReaderTest, TersoffZBL)
{
if (!verbose) ::testing::internal::CaptureStdout();