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Merge branch 'develop' of github.com:lammps/lammps into triclinic-neighbor-bug

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This commit is contained in:
Stan Gerald Moore
2023-10-16 12:18:04 -06:00
parent dbab5b6931 53d123caa5
commit 51f0c9eac4
409 changed files with 19456 additions and 6575 deletions
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16
unittest/formats/test_atom_styles.cpp
View File

@ -533,7 +533,7 @@ TEST_F(AtomStyleTest, atomic)
ASSERT_NE(lmp->atom->mass_setflag, nullptr);
ASSERT_NE(lmp->atom->sametag, nullptr);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_user, 2);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
BEGIN_HIDE_OUTPUT();
command("pair_coeff * *");
@ -587,7 +587,7 @@ TEST_F(AtomStyleTest, atomic)
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
@ -597,6 +597,7 @@ TEST_F(AtomStyleTest, atomic)
command("delete_atoms group two compress no");
command("write_restart test_atom_styles.restart");
command("clear");
command("atom_modify map hash");
command("read_restart test_atom_styles.restart");
END_HIDE_OUTPUT();
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
@ -629,8 +630,8 @@ TEST_F(AtomStyleTest, atomic)
EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
ASSERT_EQ(lmp->atom->map_tag_max, 3);
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids");
@ -4561,8 +4562,8 @@ TEST_F(AtomStyleTest, property_atom)
expected.atom_style = "atomic";
expected.molecular = Atom::ATOMIC;
expected.tag_enable = 1;
expected.map_style = 1;
expected.map_user = 1;
expected.map_style = Atom::MAP_ARRAY;
expected.map_user = Atom::MAP_ARRAY;
expected.has_type = true;
expected.has_image = true;
expected.has_mask = true;
@ -4663,7 +4664,7 @@ TEST_F(AtomStyleTest, property_atom)
ASSERT_NE(lmp->atom->sametag, nullptr);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
ASSERT_EQ(lmp->atom->map_tag_max, 4);
auto x = lmp->atom->x;
@ -4751,6 +4752,7 @@ TEST_F(AtomStyleTest, property_atom)
expected.has_ianame = true;
expected.has_daname = true;
expected.nextra_store = 12;
expected.map_user = Atom::MAP_NONE;
ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
ASSERT_NE(lmp->atom->avec, nullptr);

14
unittest/formats/test_file_operations.cpp
View File

@ -324,7 +324,6 @@ TEST_F(FileOperationsTest, write_restart)
command("write_restart multi-%.restart");
command("write_restart multi2-%.restart fileper 2");
command("write_restart multi3-%.restart nfile 1");
if (Info::has_package("MPIIO")) command("write_restart test.restart.mpiio");
END_HIDE_OUTPUT();
ASSERT_FILE_EXISTS("noinit.restart");
@ -336,18 +335,6 @@ TEST_F(FileOperationsTest, write_restart)
ASSERT_FILE_EXISTS("multi2-0.restart");
ASSERT_FILE_EXISTS("multi3-base.restart");
ASSERT_FILE_EXISTS("multi3-0.restart");
if (Info::has_package("MPIIO")) {
ASSERT_FILE_EXISTS("test.restart.mpiio");
}
if (!Info::has_package("MPIIO")) {
TEST_FAILURE(".*ERROR: Writing to MPI-IO filename when MPIIO package is not inst.*",
command("write_restart test.restart.mpiio"););
} else {
TEST_FAILURE(".*ERROR: Restart file MPI-IO output not allowed with % in filename.*",
command("write_restart test.restart-%.mpiio"););
}
TEST_FAILURE(".*ERROR: Illegal write_restart command.*", command("write_restart"););
TEST_FAILURE(".*ERROR: Unknown write_restart keyword: xxxx.*",
command("write_restart test.restart xxxx"););
@ -401,7 +388,6 @@ TEST_F(FileOperationsTest, write_restart)
delete_file("multi3-base.restart");
delete_file("multi3-0.restart");
delete_file("triclinic.restart");
if (Info::has_package("MPIIO")) delete_file("test.restart.mpiio");
}
TEST_F(FileOperationsTest, write_data)