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add unit tests for c-library interface and plain python module

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This commit is contained in:
Axel Kohlmeyer
2023-06-08 15:15:28 -04:00
parent 81854cd03e
commit 5d4f9abf5b
2 changed files with 86 additions and 2 deletions
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59
unittest/c-library/test_library_properties.cpp
View File

@ -14,6 +14,7 @@
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
using ::LAMMPS_NS::bigint;
using ::LAMMPS_NS::tagint;
using ::LAMMPS_NS::platform::path_join;
using ::testing::HasSubstr;
@ -93,6 +94,9 @@ TEST_F(LibraryProperties, natoms)
TEST_F(LibraryProperties, thermo)
{
bigint bval = *(bigint *)lammps_last_thermo(lmp, "step", 0);
EXPECT_EQ(bval, -1);
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
std::string input = path_join(INPUT_DIR, "in.fourmol");
::testing::internal::CaptureStdout();
@ -105,6 +109,59 @@ TEST_F(LibraryProperties, thermo)
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
bval = *(bigint *)lammps_last_thermo(lmp, "step", 0);
EXPECT_EQ(bval, 2);
int ival = *(int *)lammps_last_thermo(lmp, "num", 0);
EXPECT_EQ(ival, 6);
const char *key = (const char *)lammps_last_thermo(lmp, "keyword", 0);
EXPECT_THAT(key, StrEq("Step"));
ival = *(int *)lammps_last_thermo(lmp, "type", 0);
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(ival, LAMMPS_INT);
ival = *(int *)lammps_last_thermo(lmp, "data", 0);
EXPECT_EQ(ival, 2);
#else
EXPECT_EQ(ival, LAMMPS_INT64);
bval = *(bigint *)lammps_last_thermo(lmp, "data", 0);
EXPECT_EQ(bval, 2);
#endif
key = (const char *)lammps_last_thermo(lmp, "keyword", 1);
EXPECT_THAT(key, StrEq("Temp"));
ival = *(int *)lammps_last_thermo(lmp, "type", 1);
EXPECT_EQ(ival, LAMMPS_DOUBLE);
double dval = *(double *)lammps_last_thermo(lmp, "data", 1);
EXPECT_DOUBLE_EQ(dval, 28.042780385852982);
key = (const char *)lammps_last_thermo(lmp, "keyword", 2);
EXPECT_THAT(key, StrEq("E_pair"));
ival = *(int *)lammps_last_thermo(lmp, "type", 2);
EXPECT_EQ(ival, LAMMPS_DOUBLE);
dval = *(double *)lammps_last_thermo(lmp, "data", 2);
EXPECT_DOUBLE_EQ(dval, 0.0);
key = (const char *)lammps_last_thermo(lmp, "keyword", 3);
EXPECT_THAT(key, StrEq("E_mol"));
ival = *(int *)lammps_last_thermo(lmp, "type", 3);
EXPECT_EQ(ival, LAMMPS_DOUBLE);
dval = *(double *)lammps_last_thermo(lmp, "data", 3);
EXPECT_DOUBLE_EQ(dval, 0.0);
key = (const char *)lammps_last_thermo(lmp, "keyword", 4);
EXPECT_THAT(key, StrEq("TotEng"));
ival = *(int *)lammps_last_thermo(lmp, "type", 4);
EXPECT_EQ(ival, LAMMPS_DOUBLE);
dval = *(double *)lammps_last_thermo(lmp, "data", 4);
EXPECT_DOUBLE_EQ(dval, 2.3405256449146163);
key = (const char *)lammps_last_thermo(lmp, "keyword", 5);
EXPECT_THAT(key, StrEq("Press"));
ival = *(int *)lammps_last_thermo(lmp, "type", 5);
EXPECT_EQ(ival, LAMMPS_DOUBLE);
dval = *(double *)lammps_last_thermo(lmp, "data", 5);
EXPECT_DOUBLE_EQ(dval, 31.700964689115658);
};
TEST_F(LibraryProperties, box)
@ -326,7 +383,7 @@ TEST_F(LibraryProperties, global)
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_lj"), LAMMPS_DOUBLE);
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_coul"), LAMMPS_DOUBLE);
double *special_lj = (double *)lammps_extract_global(lmp, "special_lj");
double *special_coul= (double *)lammps_extract_global(lmp, "special_coul");
double *special_coul = (double *)lammps_extract_global(lmp, "special_coul");
EXPECT_DOUBLE_EQ(special_lj[0], 1.0);
EXPECT_DOUBLE_EQ(special_lj[1], 0.0);
EXPECT_DOUBLE_EQ(special_lj[2], 0.5);

27
unittest/python/python-commands.py
View File

@ -533,6 +533,33 @@ create_atoms 1 single &
result = self.lmp.get_thermo(key)
self.assertEqual(value, result, key)
def test_last_thermo(self):
self.lmp.command("units lj")
self.lmp.command("atom_style atomic")
self.lmp.command("atom_modify map array")
self.lmp.command("boundary f f f")
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
self.lmp.command("mass * 1")
x = [
0.5, 0.5, 0.5,
1.5, 1.5, 1.5
]
types = [1, 1]
self.lmp.create_atoms(2, id=None, type=types, x=x)
self.assertEqual(self.lmp.last_thermo(), None)
self.lmp.command("run 2 post no")
ref = { "Step" : 2,
"Temp" : 0.0,
"E_pair" : 0.0,
"E_mol" : 0.0,
"TotEng" : 0.0,
"Press" : 0.0}
self.assertDictEqual(self.lmp.last_thermo(), ref)
def test_extract_global(self):
self.lmp.command("region box block -1 1 -2 2 -3 3")
self.lmp.command("create_box 1 box")