add tests for supported and unsupported unit conversion when opening potentials (0b298c71) · Commits · 郑智淋 / lammps

unittest/formats/test_potential_file_reader.cpp

+36 −2

Original line number	Diff line number	Diff line
		@@ -24,6 +24,7 @@
		#include "MANYBODY/pair_tersoff_zbl.h"
		#include "MANYBODY/pair_vashishta.h"
		#include "USER-MISC/pair_tersoff_table.h"
		#include "info.h"
		#include "input.h"
		#include "lammps.h"
		#include "potential_file_reader.h"
		@@ -35,6 +36,7 @@
		#include <mpi.h>

		using namespace LAMMPS_NS;
		using ::testing::MatchesRegex;
		using utils::split_words;

		// whether to print verbose output (i.e. not capturing LAMMPS screen output).
		@@ -76,7 +78,8 @@ protected:
		}
		};

		TEST_F(PotentialFileReaderTest, Sw)
		// open for native units
		TEST_F(PotentialFileReaderTest, Sw_native)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units metal");
		@@ -87,6 +90,37 @@ TEST_F(PotentialFileReaderTest, Sw)
		ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
		}

		// open with supported conversion enabled
		TEST_F(PotentialFileReaderTest, Sw_conv)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units real");
		PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL);
		if (!verbose) ::testing::internal::GetCapturedStdout();

		auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
		ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
		}

		// open without conversion enabled
		TEST_F(PotentialFileReaderTest, Sw_noconv)
		{
		if (!verbose) ::testing::internal::CaptureStdout();
		lmp->input->one("units real");
		if (!verbose) ::testing::internal::GetCapturedStdout();
		::testing::internal::CaptureStdout();
		if (Info::has_exceptions()) {
		ASSERT_ANY_THROW(
		PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL););
		} else {
		ASSERT_DEATH(
		{ PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL); },
		"");
		}
		std::string mesg = ::testing::internal::GetCapturedStdout();
		ASSERT_THAT(mesg, MatchesRegex(".ERROR on proc.potential.requires metal units but real."));
		}

		TEST_F(PotentialFileReaderTest, Comb)
		{
		if (!verbose) ::testing::internal::CaptureStdout();

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