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Merge pull request #2287 from akohlmey/lattice-region-tester 

Add unittest tool for lattice and region (/w create_box/create_atoms)
This commit is contained in:
Axel Kohlmeyer 2020-08-13 11:47:08 -04:00 committed by GitHub
parent 1c2747739a ba793f2e56
commit 6d725c9b1c
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
6 changed files with 736 additions and 19 deletions
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30
doc/src/lattice.rst
View File

@ -260,25 +260,21 @@ of Aidan Thompson), with its 8 atom unit cell.
variable b equal $a*sqrt(3.0)
variable c equal $a*sqrt(8.0/3.0)
variable 1_3 equal 1.0/3.0
variable 2_3 equal 2.0/3.0
variable 1_6 equal 1.0/6.0
variable 5_6 equal 5.0/6.0
variable 1_12 equal 1.0/12.0
variable 5_12 equal 5.0/12.0
variable third equal 1.0/3.0
variable five6 equal 5.0/6.0
lattice custom 1.0 &
a1 $a 0.0 0.0 &
a2 0.0 $b 0.0 &
a3 0.0 0.0 $c &
basis 0.0 0.0 0.0 &
basis 0.5 0.5 0.0 &
basis ${1_3} 0.0 0.5 &
basis ${5_6} 0.5 0.5 &
basis 0.0 0.0 0.625 &
basis 0.5 0.5 0.625 &
basis ${1_3} 0.0 0.125 &
basis ${5_6} 0.5 0.125
a1 $a 0.0 0.0 &
a2 0.0 $b 0.0 &
a3 0.0 0.0 $c &
basis 0.0 0.0 0.0 &
basis 0.5 0.5 0.0 &
basis ${third} 0.0 0.5 &
basis ${five6} 0.5 0.5 &
basis 0.0 0.0 0.625 &
basis 0.5 0.5 0.625 &
basis ${third} 0.0 0.125 &
basis ${five6} 0.5 0.125
region myreg block 0 1 0 1 0 1
create_box 2 myreg

14
src/create_atoms.cpp
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@ -71,6 +71,20 @@ void CreateAtoms::command(int narg, char **arg)
error->all(FLERR,"Cannot create_atoms after "
"reading restart file with per-atom info");
// check for compatible lattice
int latsty = domain->lattice->style;
if (domain->dimension == 2) {
if (latsty == Lattice::SC || latsty == Lattice::BCC
|| latsty == Lattice::FCC || latsty == Lattice::HCP
|| latsty == Lattice::DIAMOND)
error->all(FLERR,"Lattice style incompatible with simulation dimension");
} else {
if (latsty == Lattice::SQ ||latsty == Lattice::SQ2
|| latsty == Lattice::HEX)
error->all(FLERR,"Lattice style incompatible with simulation dimension");
}
// parse arguments
if (narg < 2) error->all(FLERR,"Illegal create_atoms command");

2
src/lattice.cpp
View File

@ -28,8 +28,6 @@ using namespace LAMMPS_NS;
#define BIG 1.0e30
enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM};
/* ---------------------------------------------------------------------- */
Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)

2
src/lattice.h
View File

@ -20,6 +20,8 @@ namespace LAMMPS_NS {
class Lattice : protected Pointers {
public:
enum{NONE,SC,BCC,FCC,HCP,DIAMOND,SQ,SQ2,HEX,CUSTOM};
int style; // NONE,SC,FCC,etc
double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims
double a1[3],a2[3],a3[3]; // edge vectors of unit cell

4
unittest/commands/CMakeLists.txt
View File

@ -3,6 +3,10 @@ add_executable(test_simple_commands test_simple_commands.cpp)
target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)
add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_executable(test_lattice_region test_lattice_region.cpp)
target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest)
add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_executable(test_kim_commands test_kim_commands.cpp)
target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock GTest::GTest)
add_test(NAME KimCommands COMMAND test_kim_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

703
unittest/commands/test_lattice_region.cpp Normal file
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@ -0,0 +1,703 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "atom.h"
#include "domain.h"
#include "fmt/format.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "lattice.h"
#include "region.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstdio>
#include <cstring>
#include <fstream>
#include <iostream>
#include <mpi.h>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
#if defined(OMPI_MAJOR_VERSION)
const bool have_openmpi = true;
#else
const bool have_openmpi = false;
#endif
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
#define TEST_FAILURE(errmsg, ...) \
if (Info::has_exceptions()) { \
::testing::internal::CaptureStdout(); \
ASSERT_ANY_THROW({__VA_ARGS__}); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} else { \
if (!have_openmpi) { \
::testing::internal::CaptureStdout(); \
ASSERT_DEATH({__VA_ARGS__}, ""); \
auto mesg = ::testing::internal::GetCapturedStdout(); \
ASSERT_THAT(mesg, MatchesRegex(errmsg)); \
} \
}
class LatticeRegionTest : public ::testing::Test {
protected:
LAMMPS *lmp;
void SetUp() override
{
const char *args[] = {"LatticeRegionTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
lmp->input->one("units metal");
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
};
TEST_F(LatticeRegionTest, lattice_none)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice none 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::NONE);
ASSERT_EQ(lattice->xlattice, 2.0);
ASSERT_EQ(lattice->ylattice, 2.0);
ASSERT_EQ(lattice->zlattice, 2.0);
ASSERT_EQ(lattice->nbasis, 0);
ASSERT_EQ(lattice->basis, nullptr);
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin"););
TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units lj");
lmp->input->one("lattice none 1.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lattice->xlattice, 1.0);
ASSERT_EQ(lattice->ylattice, 1.0);
ASSERT_EQ(lattice->zlattice, 1.0);
}
TEST_F(LatticeRegionTest, lattice_sc)
{
::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0");
auto output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.50* 2.0* 3.0*.*"));
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->xlattice, 1.5);
ASSERT_EQ(lattice->ylattice, 2.0);
ASSERT_EQ(lattice->zlattice, 3.0);
::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 2.0");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*"));
lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SC);
ASSERT_EQ(lattice->xlattice, 2.0);
ASSERT_EQ(lattice->ylattice, 2.0);
ASSERT_EQ(lattice->zlattice, 2.0);
ASSERT_EQ(lattice->nbasis, 1);
ASSERT_NE(lattice->basis, nullptr);
ASSERT_EQ(lattice->a1[0], 1.0);
ASSERT_EQ(lattice->a1[1], 0.0);
ASSERT_EQ(lattice->a1[2], 0.0);
ASSERT_EQ(lattice->a2[0], 0.0);
ASSERT_EQ(lattice->a2[1], 1.0);
ASSERT_EQ(lattice->a2[2], 0.0);
ASSERT_EQ(lattice->a3[0], 0.0);
ASSERT_EQ(lattice->a3[1], 0.0);
ASSERT_EQ(lattice->a3[2], 1.0);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 1.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
TEST_FAILURE(".*ERROR: Expected floating point.*",
lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*",
lmp->input->one("lattice sc 1.0 orient x 2 2 0"););
TEST_FAILURE(".*ERROR: Lattice orient vectors are not right-handed.*",
lmp->input->one("lattice sc 1.0 orient y 0 -1 0"););
TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
lmp->input->one("lattice sc 1.0 spacing 0.0 1.0 1.0"););
TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
lmp->input->one("lattice sc 1.0 spacing 1.0 -0.1 1.0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("units lj");
lmp->input->one("lattice sc 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0));
ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0));
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_bcc)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::BCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2);
ASSERT_DOUBLE_EQ(lattice->ylattice, sqrt(2.0) * 4.2);
ASSERT_DOUBLE_EQ(lattice->zlattice, 4.2);
ASSERT_EQ(lattice->nbasis, 2);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.5);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice bcc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_fcc)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::FCC);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.5);
ASSERT_DOUBLE_EQ(lattice->zlattice, 3.5);
ASSERT_EQ(lattice->nbasis, 4);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.0);
ASSERT_EQ(lattice->basis[2][0], 0.5);
ASSERT_EQ(lattice->basis[2][1], 0.0);
ASSERT_EQ(lattice->basis[2][2], 0.5);
ASSERT_EQ(lattice->basis[3][0], 0.0);
ASSERT_EQ(lattice->basis[3][1], 0.5);
ASSERT_EQ(lattice->basis[3][2], 0.5);
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice fcc 1.0 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice fcc 1.0 a1 0.0 1.0 0.0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice fcc 1.0 orient w 1 0 0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice fcc 1.0"););
}
TEST_F(LatticeRegionTest, lattice_hcp)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice hcp 3.0 orient z 0 0 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::HCP);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0 * sqrt(3.0));
ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0 * sqrt(6.0));
ASSERT_EQ(lattice->nbasis, 4);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.0);
ASSERT_EQ(lattice->basis[2][0], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[2][1], 5.0 / 6.0);
ASSERT_EQ(lattice->basis[2][2], 0.5);
ASSERT_EQ(lattice->basis[3][0], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[3][1], 1.0 / 3.0);
ASSERT_EQ(lattice->basis[3][2], 0.5);
ASSERT_EQ(lattice->a1[0], 1.0);
ASSERT_EQ(lattice->a1[1], 0.0);
ASSERT_EQ(lattice->a1[2], 0.0);
ASSERT_EQ(lattice->a2[0], 0.0);
ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0));
ASSERT_EQ(lattice->a2[2], 0.0);
ASSERT_EQ(lattice->a3[0], 0.0);
ASSERT_EQ(lattice->a3[1], 0.0);
ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice hcp 1.0 a2 0.0 1.0 0.0"););
TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
lmp->input->one("lattice hcp 1.0 a3 0.0 1.0 0.0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice hcp 1.0"););
}
TEST_F(LatticeRegionTest, lattice_diamond)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::DIAMOND);
ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539);
ASSERT_DOUBLE_EQ(lattice->ylattice, 5.7982756057296889);
ASSERT_DOUBLE_EQ(lattice->zlattice, 7.1014083110323973);
ASSERT_EQ(lattice->nbasis, 8);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.0);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.5);
ASSERT_EQ(lattice->basis[2][0], 0.5);
ASSERT_EQ(lattice->basis[2][1], 0.0);
ASSERT_EQ(lattice->basis[2][2], 0.5);
ASSERT_EQ(lattice->basis[3][0], 0.5);
ASSERT_EQ(lattice->basis[3][1], 0.5);
ASSERT_EQ(lattice->basis[3][2], 0.0);
ASSERT_EQ(lattice->basis[4][0], 0.25);
ASSERT_EQ(lattice->basis[4][1], 0.25);
ASSERT_EQ(lattice->basis[4][2], 0.25);
ASSERT_EQ(lattice->basis[5][0], 0.25);
ASSERT_EQ(lattice->basis[5][1], 0.75);
ASSERT_EQ(lattice->basis[5][2], 0.75);
ASSERT_EQ(lattice->basis[6][0], 0.75);
ASSERT_EQ(lattice->basis[6][1], 0.25);
ASSERT_EQ(lattice->basis[6][2], 0.75);
ASSERT_EQ(lattice->basis[7][0], 0.75);
ASSERT_EQ(lattice->basis[7][1], 0.75);
ASSERT_EQ(lattice->basis[7][2], 0.25);
ASSERT_EQ(lattice->a1[0], 1.0);
ASSERT_EQ(lattice->a1[1], 0.0);
ASSERT_EQ(lattice->a1[2], 0.0);
ASSERT_EQ(lattice->a2[0], 0.0);
ASSERT_EQ(lattice->a2[1], 1.0);
ASSERT_EQ(lattice->a2[2], 0.0);
ASSERT_EQ(lattice->a3[0], 0.0);
ASSERT_EQ(lattice->a3[1], 0.0);
ASSERT_EQ(lattice->a3[2], 1.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice diamond 1.0"););
}
TEST_F(LatticeRegionTest, lattice_sq)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice sq 3.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ);
ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.0);
ASSERT_DOUBLE_EQ(lattice->zlattice, 3.0);
ASSERT_EQ(lattice->nbasis, 1);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
TEST_FAILURE(
".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sq 1.0"););
}
TEST_F(LatticeRegionTest, lattice_sq2)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice sq2 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::SQ2);
ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 2.0);
ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0);
ASSERT_EQ(lattice->nbasis, 2);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice sq2 1.0"););
}
TEST_F(LatticeRegionTest, lattice_hex)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
lmp->input->one("lattice hex 2.0");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::HEX);
ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
ASSERT_DOUBLE_EQ(lattice->ylattice, 3.4641016151377544);
ASSERT_DOUBLE_EQ(lattice->zlattice, 2.0);
ASSERT_EQ(lattice->nbasis, 2);
ASSERT_EQ(lattice->basis[0][0], 0.0);
ASSERT_EQ(lattice->basis[0][1], 0.0);
ASSERT_EQ(lattice->basis[0][2], 0.0);
ASSERT_EQ(lattice->basis[1][0], 0.5);
ASSERT_EQ(lattice->basis[1][1], 0.5);
ASSERT_EQ(lattice->basis[1][2], 0.0);
ASSERT_EQ(lattice->a1[0], 1.0);
ASSERT_EQ(lattice->a1[1], 0.0);
ASSERT_EQ(lattice->a1[2], 0.0);
ASSERT_EQ(lattice->a2[0], 0.0);
ASSERT_DOUBLE_EQ(lattice->a2[1], sqrt(3.0));
ASSERT_EQ(lattice->a2[2], 0.0);
ASSERT_EQ(lattice->a3[0], 0.0);
ASSERT_EQ(lattice->a3[1], 0.0);
ASSERT_EQ(lattice->a3[2], 1.0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 3");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
lmp->input->one("lattice hex 1.0"););
}
TEST_F(LatticeRegionTest, lattice_custom)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("variable a equal 4.34");
lmp->input->one("variable b equal $a*sqrt(3.0)");
lmp->input->one("variable c equal $a*sqrt(8.0/3.0)");
lmp->input->one("variable t equal 1.0/3.0");
lmp->input->one("variable f equal 5.0/6.0");
lmp->input->one("lattice custom 1.0 "
"a1 $a 0.0 0.0 "
"a2 0.0 $b 0.0 "
"a3 0.0 0.0 $c "
"basis 0.0 0.0 0.0 "
"basis 0.5 0.5 0.0 "
"basis $t 0.0 0.5 "
"basis $f 0.5 0.5 "
"basis 0.0 0.0 0.625 "
"basis 0.5 0.5 0.625 "
"basis $t 0.0 0.125 "
"basis $f 0.5 0.125 ");
if (!verbose) ::testing::internal::GetCapturedStdout();
auto lattice = lmp->domain->lattice;
ASSERT_EQ(lattice->style, Lattice::CUSTOM);
ASSERT_DOUBLE_EQ(lattice->xlattice, 4.34);
ASSERT_DOUBLE_EQ(lattice->ylattice, 4.34 * sqrt(3.0));
ASSERT_DOUBLE_EQ(lattice->zlattice, 4.34 * sqrt(8.0 / 3.0));
ASSERT_EQ(lattice->nbasis, 8);
ASSERT_DOUBLE_EQ(lattice->basis[0][0], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[0][1], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[0][2], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[1][0], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[1][1], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[1][2], 0.0);
ASSERT_NEAR(lattice->basis[2][0], 1.0 / 3.0, 1.0e-14);
ASSERT_DOUBLE_EQ(lattice->basis[2][1], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[2][2], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[3][0], 5.0 / 6.0);
ASSERT_DOUBLE_EQ(lattice->basis[3][1], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[3][2], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[4][0], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[4][1], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[4][2], 0.625);
ASSERT_DOUBLE_EQ(lattice->basis[5][0], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[5][1], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[5][2], 0.625);
ASSERT_NEAR(lattice->basis[6][0], 1.0 / 3.0, 1.0e-14);
ASSERT_DOUBLE_EQ(lattice->basis[6][1], 0.0);
ASSERT_DOUBLE_EQ(lattice->basis[6][2], 0.125);
ASSERT_DOUBLE_EQ(lattice->basis[7][0], 5.0 / 6.0);
ASSERT_DOUBLE_EQ(lattice->basis[7][1], 0.5);
ASSERT_DOUBLE_EQ(lattice->basis[7][2], 0.125);
ASSERT_DOUBLE_EQ(lattice->a1[0], 4.34);
ASSERT_DOUBLE_EQ(lattice->a1[1], 0.0);
ASSERT_DOUBLE_EQ(lattice->a1[2], 0.0);
ASSERT_DOUBLE_EQ(lattice->a2[0], 0.0);
ASSERT_DOUBLE_EQ(lattice->a2[1], 4.34 * sqrt(3.0));
ASSERT_DOUBLE_EQ(lattice->a2[2], 0.0);
ASSERT_DOUBLE_EQ(lattice->a3[0], 0.0);
ASSERT_DOUBLE_EQ(lattice->a3[1], 0.0);
ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0));
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice custom 1.0 basis -0.1 0 0"););
TEST_FAILURE(".*ERROR: Illegal lattice command.*",
lmp->input->one("lattice custom 1.0 basis 0.0 1.0 0"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("dimension 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", lmp->input->one("lattice custom 1.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
lmp->input->one("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
}
TEST_F(LatticeRegionTest, region_fail)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice none 2.0");
lmp->input->one("region box block 0 1 0 1 0 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Create_atoms command before simulation box is defined.*",
lmp->input->one("create_atoms 1 box"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_box 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Cannot create atoms with undefined lattice.*",
lmp->input->one("create_atoms 1 box"););
}
TEST_F(LatticeRegionTest, region_block_lattice)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 1.5");
lmp->input->one("region box block 0 2 0 2 0 2 units lattice");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 8);
ASSERT_DOUBLE_EQ(x[0][0], 0.0);
ASSERT_DOUBLE_EQ(x[0][1], 0.0);
ASSERT_DOUBLE_EQ(x[0][2], 0.0);
ASSERT_DOUBLE_EQ(x[1][0], 1.5);
ASSERT_DOUBLE_EQ(x[1][1], 0.0);
ASSERT_DOUBLE_EQ(x[1][2], 0.0);
ASSERT_DOUBLE_EQ(x[2][0], 0.0);
ASSERT_DOUBLE_EQ(x[2][1], 1.5);
ASSERT_DOUBLE_EQ(x[2][2], 0.0);
ASSERT_DOUBLE_EQ(x[3][0], 1.5);
ASSERT_DOUBLE_EQ(x[3][1], 1.5);
ASSERT_DOUBLE_EQ(x[3][2], 0.0);
}
TEST_F(LatticeRegionTest, region_block_box)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice sc 1.5 origin 0.75 0.75 0.75");
lmp->input->one("region box block 0 2 0 2 0 2 units box");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 1);
ASSERT_DOUBLE_EQ(x[0][0], 1.125);
ASSERT_DOUBLE_EQ(x[0][1], 1.125);
ASSERT_DOUBLE_EQ(x[0][2], 1.125);
}
TEST_F(LatticeRegionTest, region_cone)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 42);
}
TEST_F(LatticeRegionTest, region_cylinder)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box cylinder z 1.0 1.0 2.1 0.0 2.0 ");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 114);
}
TEST_F(LatticeRegionTest, region_prism)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice bcc 2.5 origin 0.75 0.75 0.75");
lmp->input->one("region box prism 0 2 0 2 0 2 0.5 0.0 0.0");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 1);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 16);
}
TEST_F(LatticeRegionTest, region_sphere)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box sphere 1.0 1.0 1.0 1.1");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 14);
}
TEST_F(LatticeRegionTest, region_union)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.1");
lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region box union 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 67);
}
TEST_F(LatticeRegionTest, region_intersect)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.8");
lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region box intersect 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region box");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 21);
}
TEST_F(LatticeRegionTest, region_plane)
{
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
lmp->input->one("region box block 0.0 2.0 0.0 2.0 0.0 2.0");
lmp->input->one("region part1 plane 0.5 1.0 0.0 0.75 0.0 0.0");
lmp->input->one("region part2 plane 1.5 1.0 0.0 0.75 0.0 0.0 side out");
lmp->input->one("region atoms intersect 2 part1 part2");
lmp->input->one("create_box 1 box");
lmp->input->one("create_atoms 1 region atoms");
lmp->input->one("write_dump all atom init.lammpstrj");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->domain->triclinic, 0);
auto x = lmp->atom->x;
ASSERT_EQ(lmp->atom->natoms, 16);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. "
"Death tests will be skipped\n";
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}