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set metal units and add option to do verbose execution to EIM potential tester

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This commit is contained in:
Axel Kohlmeyer
2020-06-16 06:37:09 -04:00
parent 37a0999826
commit 436c7615e0
1 changed files with 21 additions and 14 deletions
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35
unittest/formats/test_eim_potential_file_reader.cpp
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@ -12,15 +12,20 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "MANYBODY/pair_eim.h" #include "MANYBODY/pair_eim.h"
#include "input.h"
#include "lammps.h" #include "lammps.h"
#include "utils.h" #include "utils.h"
#include "gmock/gmock.h" #include "gmock/gmock.h"
#include "gtest/gtest.h" #include "gtest/gtest.h"
#include <cstring>
#include <mpi.h> #include <mpi.h>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
class EIMPotentialFileReaderTest : public ::testing::Test { class EIMPotentialFileReaderTest : public ::testing::Test {
protected: protected:
LAMMPS *lmp; LAMMPS *lmp;
@ -33,9 +38,10 @@ protected:
"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"}; "PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args; char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *); int argc = sizeof(args) / sizeof(char *);
::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD); lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
::testing::internal::GetCapturedStdout(); lmp->input->one("units metal");
if (!verbose) ::testing::internal::GetCapturedStdout();
int npair = nelements * (nelements + 1) / 2; int npair = nelements * (nelements + 1) / 2;
setfl.ielement = new int[nelements]; setfl.ielement = new int[nelements];
@ -85,17 +91,17 @@ protected:
delete[] setfl.rs; delete[] setfl.rs;
delete[] setfl.tp; delete[] setfl.tp;
::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
delete lmp; delete lmp;
::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
} }
}; };
TEST_F(EIMPotentialFileReaderTest, global_line) TEST_F(EIMPotentialFileReaderTest, global_line)
{ {
::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim"); EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
reader.get_global(&setfl); reader.get_global(&setfl);
ASSERT_DOUBLE_EQ(setfl.division, 2.0); ASSERT_DOUBLE_EQ(setfl.division, 2.0);
@ -105,9 +111,9 @@ TEST_F(EIMPotentialFileReaderTest, global_line)
TEST_F(EIMPotentialFileReaderTest, element_line_sequential) TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
{ {
::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim"); EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
reader.get_element(&setfl, 0, "Li"); reader.get_element(&setfl, 0, "Li");
ASSERT_EQ(setfl.ielement[0], 3); ASSERT_EQ(setfl.ielement[0], 3);
@ -130,9 +136,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
TEST_F(EIMPotentialFileReaderTest, element_line_random) TEST_F(EIMPotentialFileReaderTest, element_line_random)
{ {
::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim"); EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
reader.get_element(&setfl, 0, "Id"); reader.get_element(&setfl, 0, "Id");
ASSERT_EQ(setfl.ielement[0], 53); ASSERT_EQ(setfl.ielement[0], 53);
@ -146,9 +152,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_random)
TEST_F(EIMPotentialFileReaderTest, pair_line) TEST_F(EIMPotentialFileReaderTest, pair_line)
{ {
::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim"); EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
reader.get_pair(&setfl, 0, "Li", "Li"); reader.get_pair(&setfl, 0, "Li", "Li");
ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], 6.0490e+00); ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], 6.0490e+00);
@ -169,9 +175,9 @@ TEST_F(EIMPotentialFileReaderTest, pair_line)
TEST_F(EIMPotentialFileReaderTest, pair_identical) TEST_F(EIMPotentialFileReaderTest, pair_identical)
{ {
::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
EIMPotentialFileReader reader(lmp, "ffield.eim"); EIMPotentialFileReader reader(lmp, "ffield.eim");
::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
reader.get_pair(&setfl, 0, "Li", "Na"); reader.get_pair(&setfl, 0, "Li", "Na");
reader.get_pair(&setfl, 1, "Na", "Li"); reader.get_pair(&setfl, 1, "Na", "Li");
@ -195,5 +201,6 @@ int main(int argc, char **argv)
{ {
MPI_Init(&argc, &argv); MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv); ::testing::InitGoogleMock(&argc, argv);
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
return RUN_ALL_TESTS(); return RUN_ALL_TESTS();
} }