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Merge branch 'master' into fmt_upgrade

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This commit is contained in:
Axel Kohlmeyer
2021-10-09 23:42:17 -04:00
parent b3fed4d1a9 ab51c1bd3d
commit cf4e671474
5306 changed files with 133428 additions and 104984 deletions
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6
unittest/commands/test_groups.cpp
View File

@ -20,9 +20,9 @@
#include "input.h"
#include "region.h"
#include "../testing/core.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <vector>
@ -74,7 +74,7 @@ protected:
END_HIDE_OUTPUT();
atomic_system();
BEGIN_HIDE_OUTPUT();
command("variable molid atom floor(id/4)+1");
command("variable charge atom 2.0*sin(PI/32*id)");
@ -245,7 +245,7 @@ TEST_F(GroupTest, Molecular)
ASSERT_EQ(group->count(group->find("three")), 15);
ASSERT_DOUBLE_EQ(group->mass(group->find("half")), 40);
ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 10);
ASSERT_DOUBLE_EQ(group->charge(group->find("top")), 0);
ASSERT_NEAR(group->charge(group->find("top")), 0, 1.0e-14);
ASSERT_DOUBLE_EQ(group->charge(group->find("right"), domain->find_region("top")), 0);
TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three include xxx"););

3
unittest/commands/test_kim_commands.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "fmt/format.h"
#include "info.h"
#include "input.h"
@ -22,7 +23,6 @@
#include "variable.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdlib>
#include <mpi.h>
@ -36,7 +36,6 @@ namespace LAMMPS_NS {
using ::testing::MatchesRegex;
using ::testing::StrEq;
class KimCommandsTest : public LAMMPSTest {
protected:
Variable *variable;

3
unittest/commands/test_lattice_region.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "atom.h"
#include "domain.h"
#include "fmt/format.h"
@ -22,7 +23,6 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <cstring>
@ -40,7 +40,6 @@ using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class LatticeRegionTest : public LAMMPSTest {
protected:
void SetUp() override

196
unittest/commands/test_mpi_load_balancing.cpp
View File

@ -1,14 +1,14 @@
// unit tests for checking LAMMPS MPI load balancing
#define LAMMPS_LIB_MPI 1
#include "lammps.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
#include "neighbor.h"
#include "input.h"
#include "timer.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "neighbor.h"
#include "timer.h"
#include <string>
#include "gmock/gmock.h"
@ -21,8 +21,7 @@ using ::testing::HasSubstr;
using ::testing::StartsWith;
using ::testing::StrEq;
namespace LAMMPS_NS
{
namespace LAMMPS_NS {
class MPILoadBalanceTest : public ::testing::Test {
public:
@ -54,7 +53,6 @@ protected:
command("create_box 1 box");
command("mass 1 1.0");
command("pair_style lj/cut 2.5");
command("pair_coeff 1 1 1.0 1.0 2.5");
@ -85,55 +83,55 @@ TEST_F(MPILoadBalanceTest, grid_yz)
ASSERT_EQ(lmp->comm->nprocs, 4);
// initial state
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
command("balance 1 x uniform y 0.125 z uniform");
// state after balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 4);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
command("balance 1 x uniform y 0.125 z 0.125");
// state after second balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
}
}
@ -150,37 +148,37 @@ TEST_F(MPILoadBalanceTest, rcb)
command("create_atoms 1 single 5 5 5");
// initial state
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
command("balance 1 rcb");
// state after balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 2);
break;
}
// box dimensions should have minimal size
@ -209,19 +207,19 @@ TEST_F(MPILoadBalanceTest, rcb_min_size)
command("create_atoms 1 single 0.25 0.25 0.25");
// initial state
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
// this should fail and not change the boxes
@ -229,19 +227,19 @@ TEST_F(MPILoadBalanceTest, rcb_min_size)
command("balance 1 rcb");
// state after balance command
switch(lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
switch (lmp->comm->me) {
case 0:
ASSERT_EQ(lmp->atom->nlocal, 8);
break;
case 1:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 2:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
case 3:
ASSERT_EQ(lmp->atom->nlocal, 0);
break;
}
// box dimensions should have minimal size
@ -254,4 +252,4 @@ TEST_F(MPILoadBalanceTest, rcb_min_size)
ASSERT_GT(dz, lmp->neighbor->skin);
}
}
} // namespace LAMMPS_NS

7
unittest/commands/test_reset_ids.cpp
View File

@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "atom.h"
#include "fmt/format.h"
#include "info.h"
@ -21,7 +22,6 @@
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstdio>
#include <mpi.h>
@ -36,7 +36,6 @@ using ::testing::MatchesRegex;
#define GETIDX(i) lmp->atom->map(i)
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
@ -638,10 +637,10 @@ TEST_F(ResetIDsTest, DeathTests)
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
command("reset_mol_ids all compress"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all single"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all single xxx"););
}

33
unittest/commands/test_simple_commands.cpp
View File

@ -23,10 +23,10 @@
#include "utils.h"
#include "variable.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include "../testing/utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstdio>
#include <cstring>
@ -37,7 +37,6 @@
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
using LAMMPS_NS::utils::split_words;
namespace LAMMPS_NS {
@ -161,7 +160,8 @@ TEST_F(SimpleCommandsTest, Partition)
BEGIN_HIDE_OUTPUT();
command("echo none");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Illegal partition command .*", command("partition xxx 1 echo none"););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("partition xxx 1 echo none"););
TEST_FAILURE(".*ERROR: Numeric index 2 is out of bounds.*",
command("partition yes 2 echo none"););
@ -205,7 +205,8 @@ TEST_F(SimpleCommandsTest, Processors)
ASSERT_EQ(lmp->comm->user_procgrid[2], 0);
TEST_FAILURE(".*ERROR: Illegal processors command .*", command("processors -1 0 0"););
TEST_FAILURE(".*ERROR: Specified processors != physical processors.*", command("processors 100 100 100"););
TEST_FAILURE(".*ERROR: Specified processors != physical processors.*",
command("processors 100 100 100"););
}
TEST_F(SimpleCommandsTest, Quit)
@ -248,6 +249,8 @@ TEST_F(SimpleCommandsTest, Suffix)
ASSERT_EQ(lmp->suffix2, nullptr);
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix on"););
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix yes"););
TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix true"););
BEGIN_HIDE_OUTPUT();
command("suffix one");
@ -271,6 +274,26 @@ TEST_F(SimpleCommandsTest, Suffix)
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
BEGIN_HIDE_OUTPUT();
command("suffix no");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix true");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 1);
BEGIN_HIDE_OUTPUT();
command("suffix false");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->suffix_enable, 0);
BEGIN_HIDE_OUTPUT();
command("suffix on");
END_HIDE_OUTPUT();

15
unittest/commands/test_variables.cpp
View File

@ -22,9 +22,9 @@
#include "region.h"
#include "variable.h"
#include "../testing/core.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/core.h"
#include <cstring>
#include <vector>
@ -40,7 +40,6 @@ using ::testing::ExitedWithCode;
using ::testing::MatchesRegex;
using ::testing::StrEq;
class VariableTest : public LAMMPSTest {
protected:
Group *group;
@ -50,7 +49,7 @@ protected:
void SetUp() override
{
testbinary = "VariableTest";
args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
LAMMPSTest::SetUp();
group = lmp->group;
domain = lmp->domain;
@ -162,8 +161,8 @@ TEST_F(VariableTest, CreateDelete)
variable->internal_set(variable->find("ten"), 2.5);
ASSERT_THAT(variable->retrieve("ten"), StrEq("2.5"));
ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
FILE *fp = fopen("MYFILE","w");
fputs(" ",fp);
FILE *fp = fopen("MYFILE", "w");
fputs(" ", fp);
fclose(fp);
ASSERT_THAT(variable->retrieve("file"), StrEq("1"));
unlink("MYFILE");
@ -218,7 +217,9 @@ TEST_F(VariableTest, CreateDelete)
TEST_F(VariableTest, AtomicSystem)
{
HIDE_OUTPUT([&] { command("atom_modify map array"); });
HIDE_OUTPUT([&] {
command("atom_modify map array");
});
atomic_system();
file_vars();
@ -443,7 +444,7 @@ TEST_F(VariableTest, IfCommand)
BEGIN_CAPTURE_OUTPUT();
command("if x!=x|^a!=b then 'print \"bingo!\"'");
text = END_CAPTURE_OUTPUT();
ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",