ICODE-ADC/lammps
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Merge remote-tracking branch 'github/develop' into cmake-adjustments

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This commit is contained in:
Axel Kohlmeyer
2025-05-19 22:15:51 -04:00
parent 2cc1356384 2744647c75
commit 380c878e5f
29 changed files with 412 additions and 125 deletions
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42
unittest/c-library/test_library_properties.cpp
View File

@ -383,10 +383,48 @@ TEST_F(LibraryProperties, global)
char *c_ptr = (char *)lammps_extract_global(lmp, "units");
EXPECT_THAT(c_ptr, StrEq("real"));
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
auto *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_BIGINT);
auto *b_ptr = (bigint *)lammps_extract_global(lmp, "ntimestep");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "natoms"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "natoms");
EXPECT_EQ((*b_ptr), 29);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nbonds"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nbonds");
EXPECT_EQ((*b_ptr), 24);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nangles"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nangles");
EXPECT_EQ((*b_ptr), 30);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ndihedrals"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "ndihedrals");
EXPECT_EQ((*b_ptr), 31);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nimpropers"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "nimpropers");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_bondlist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_bondlist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_anglelist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_anglelist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_dihedrallist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_dihedrallist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "neigh_improperlist"), LAMMPS_INT_2D);
EXPECT_NE(lammps_extract_global(lmp, "neigh_improperlist"), nullptr);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "eflag_global"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "eflag_global");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "eflag_atom"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "eflag_atom");
EXPECT_EQ((*b_ptr), 0);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "vflag_global"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "vflag_global");
EXPECT_EQ((*b_ptr), 2);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "vflag_atom"), LAMMPS_BIGINT);
b_ptr = (bigint *)lammps_extract_global(lmp, "vflag_atom");
EXPECT_EQ((*b_ptr), 0);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
auto *d_ptr = (double *)lammps_extract_global(lmp, "dt");
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);

2
unittest/python/python-numpy.py
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@ -153,7 +153,7 @@ class PythonNumpy(unittest.TestCase):
self.assertEqual(values[0,0], 0.5)
self.assertEqual(values[0,3], -0.5)
self.assertEqual(values[1,0], 1.5)
self.assertEqual(values[1,3], 1.5)
self.assertEqual(values[1,3], -1.5)
def testExtractAtom(self):
self.lmp.command("units lj")