set metal units and add option to do verbose execution to EIM potential tester (436c7615) · Commits · 郑智淋 / lammps

unittest/formats/test_eim_potential_file_reader.cpp

+21 −14

Changes for unittest/formats/test_eim_potential_file_reader.cpp: 21 added lines, 14 removed lines.
Original line number	Diff line number	Diff line
		@@ -12,15 +12,20 @@
		------------------------------------------------------------------------- */

		#include "MANYBODY/pair_eim.h"
		#include "input.h"
		#include "lammps.h"
		#include "utils.h"
		#include "gmock/gmock.h"
		#include "gtest/gtest.h"

		#include <cstring>
		#include <mpi.h>

		using namespace LAMMPS_NS;

		// whether to print verbose output (i.e. not capturing LAMMPS screen output).
		bool verbose = false;

		class EIMPotentialFileReaderTest : public ::testing::Test {
		protected:
		LAMMPS *lmp;
		@@ -33,9 +38,10 @@ protected:
		"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
		char argv = (char )args;
		int argc = sizeof(args) / sizeof(char *);
		::testing::internal::CaptureStdout();
		if (!verbose) ::testing::internal::CaptureStdout();
		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;
		setfl.ielement = new int[nelements];
		@@ -85,17 +91,17 @@ protected:
		delete[] setfl.rs;
		delete[] setfl.tp;

		::testing::internal::CaptureStdout();
		if (!verbose) ::testing::internal::CaptureStdout();
		delete lmp;
		::testing::internal::GetCapturedStdout();
		if (!verbose) ::testing::internal::GetCapturedStdout();
		}
		};

		TEST_F(EIMPotentialFileReaderTest, global_line)
		{
		::testing::internal::CaptureStdout();
		if (!verbose) ::testing::internal::CaptureStdout();
		EIMPotentialFileReader reader(lmp, "ffield.eim");
		::testing::internal::GetCapturedStdout();
		if (!verbose) ::testing::internal::GetCapturedStdout();

		reader.get_global(&setfl);
		ASSERT_DOUBLE_EQ(setfl.division, 2.0);
		@@ -105,9 +111,9 @@ TEST_F(EIMPotentialFileReaderTest, global_line)

		TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
		{
		::testing::internal::CaptureStdout();
		if (!verbose) ::testing::internal::CaptureStdout();
		EIMPotentialFileReader reader(lmp, "ffield.eim");
		::testing::internal::GetCapturedStdout();
		if (!verbose) ::testing::internal::GetCapturedStdout();

		reader.get_element(&setfl, 0, "Li");
		ASSERT_EQ(setfl.ielement[0], 3);
		@@ -130,9 +136,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_sequential)

		TEST_F(EIMPotentialFileReaderTest, element_line_random)
		{
		::testing::internal::CaptureStdout();
		if (!verbose) ::testing::internal::CaptureStdout();
		EIMPotentialFileReader reader(lmp, "ffield.eim");
		::testing::internal::GetCapturedStdout();
		if (!verbose) ::testing::internal::GetCapturedStdout();

		reader.get_element(&setfl, 0, "Id");
		ASSERT_EQ(setfl.ielement[0], 53);
		@@ -146,9 +152,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_random)

		TEST_F(EIMPotentialFileReaderTest, pair_line)
		{
		::testing::internal::CaptureStdout();
		if (!verbose) ::testing::internal::CaptureStdout();
		EIMPotentialFileReader reader(lmp, "ffield.eim");
		::testing::internal::GetCapturedStdout();
		if (!verbose) ::testing::internal::GetCapturedStdout();

		reader.get_pair(&setfl, 0, "Li", "Li");
		ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], 6.0490e+00);
		@@ -169,9 +175,9 @@ TEST_F(EIMPotentialFileReaderTest, pair_line)

		TEST_F(EIMPotentialFileReaderTest, pair_identical)
		{
		::testing::internal::CaptureStdout();
		if (!verbose) ::testing::internal::CaptureStdout();
		EIMPotentialFileReader reader(lmp, "ffield.eim");
		::testing::internal::GetCapturedStdout();
		if (!verbose) ::testing::internal::GetCapturedStdout();

		reader.get_pair(&setfl, 0, "Li", "Na");
		reader.get_pair(&setfl, 1, "Na", "Li");
		@@ -195,5 +201,6 @@ int main(int argc, char **argv)
		{
		MPI_Init(&argc, &argv);
		::testing::InitGoogleMock(&argc, argv);
		if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
		return RUN_ALL_TESTS();
		}

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