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Merge branch 'develop' into collected_small_changes

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This commit is contained in:
Axel Kohlmeyer
2023-06-14 18:24:18 -04:00
parent 4faebaf4ed 618fa815cc
commit 57f82924f5
66 changed files with 1847 additions and 626 deletions
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108
unittest/fortran/test_fortran_get_thermo.f90
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@ -152,3 +152,111 @@ FUNCTION f_lammps_get_thermo_zhi() BIND(C)
f_lammps_get_thermo_zhi = lmp%get_thermo('zhi')
END FUNCTION f_lammps_get_thermo_zhi
SUBROUTINE f_lammps_last_thermo_setup() BIND(C)
USE liblammps
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('thermo 10')
CALL lmp%command('run 15 post no')
END SUBROUTINE f_lammps_last_thermo_setup
FUNCTION f_lammps_last_thermo_step() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_int64_t
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: f_lammps_last_thermo_step
INTEGER :: size_bigint
INTEGER(c_int), POINTER :: ival
INTEGER(c_int64_t), POINTER :: bval
size_bigint = lmp%extract_setting('bigint')
IF (size_bigint == 4) THEN
ival = lmp%last_thermo('step',1)
f_lammps_last_thermo_step = INT(ival)
ELSE
bval = lmp%last_thermo('step',1)
f_lammps_last_thermo_step = INT(bval)
END IF
END FUNCTION f_lammps_last_thermo_step
FUNCTION f_lammps_last_thermo_num() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: f_lammps_last_thermo_num
INTEGER(c_int), POINTER :: ival
ival = lmp%last_thermo('num',1)
f_lammps_last_thermo_num = ival
END FUNCTION f_lammps_last_thermo_num
FUNCTION f_lammps_last_thermo_type(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
INTEGER(c_int) :: f_lammps_last_thermo_type
INTEGER(c_int), POINTER :: ival
ival = lmp%last_thermo('type',idx)
f_lammps_last_thermo_type = ival
END FUNCTION f_lammps_last_thermo_type
FUNCTION f_lammps_last_thermo_string(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_ptr, c_null_ptr
USE liblammps
USE keepstuff, ONLY : lmp, f2c_string
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
TYPE(c_ptr) :: f_lammps_last_thermo_string
CHARACTER(LEN=12) :: buffer
buffer = lmp%last_thermo('keyword',idx)
IF (LEN_TRIM(buffer) > 0) THEN
f_lammps_last_thermo_string = f2c_string(buffer)
ELSE
f_lammps_last_thermo_string = c_null_ptr
END IF
END FUNCTION f_lammps_last_thermo_string
FUNCTION f_lammps_last_thermo_int(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_int64_t
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
INTEGER(c_int), POINTER :: ival
INTEGER(c_int64_t), POINTER :: bval
INTEGER(c_int) :: f_lammps_last_thermo_int
INTEGER :: size_bigint
size_bigint = lmp%extract_setting('bigint')
IF (size_bigint == 4) THEN
ival = lmp%last_thermo('data',idx)
f_lammps_last_thermo_int = INT(ival)
ELSE
bval = lmp%last_thermo('data',idx)
f_lammps_last_thermo_int = INT(bval)
END IF
END FUNCTION f_lammps_last_thermo_int
FUNCTION f_lammps_last_thermo_double(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_double
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
REAL(c_double), POINTER :: dval
REAL(c_double) :: f_lammps_last_thermo_double
dval = lmp%last_thermo('data',idx)
f_lammps_last_thermo_double = dval
END FUNCTION f_lammps_last_thermo_double

41
unittest/fortran/wrap_get_thermo.cpp
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@ -1,6 +1,7 @@
// unit tests for getting thermodynamic output from a LAMMPS instance through the Fortran wrapper
#include "lammps.h"
#include "lmptype.h"
#include <mpi.h>
#include <string>
@ -23,8 +24,18 @@ double f_lammps_get_thermo_ylo();
double f_lammps_get_thermo_yhi();
double f_lammps_get_thermo_zlo();
double f_lammps_get_thermo_zhi();
void f_lammps_last_thermo_setup();
int f_lammps_last_thermo_step();
int f_lammps_last_thermo_num();
int f_lammps_last_thermo_type(int);
const char *f_lammps_last_thermo_string(int);
int f_lammps_last_thermo_int(int);
double f_lammps_last_thermo_double(int);
}
using LAMMPS_NS::multitype;
class LAMMPS_thermo : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
@ -65,3 +76,33 @@ TEST_F(LAMMPS_thermo, get_thermo)
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_zlo(), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_zhi(), 4.0);
};
TEST_F(LAMMPS_thermo, last_thermo)
{
EXPECT_EQ(f_lammps_last_thermo_step(), -1);
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_NONE);
EXPECT_EQ(f_lammps_last_thermo_type(2), multitype::LAMMPS_NONE);
f_lammps_last_thermo_setup();
EXPECT_EQ(f_lammps_last_thermo_step(), 15);
EXPECT_EQ(f_lammps_last_thermo_num(), 6);
EXPECT_STREQ(f_lammps_last_thermo_string(1), "Step");
EXPECT_STREQ(f_lammps_last_thermo_string(2), "Temp");
EXPECT_STREQ(f_lammps_last_thermo_string(3), "E_pair");
EXPECT_STREQ(f_lammps_last_thermo_string(6), "Press");
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT);
#else
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT64);
#endif
EXPECT_EQ(f_lammps_last_thermo_int(1), 15);
EXPECT_EQ(f_lammps_last_thermo_type(2), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(3), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(4), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(5), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(6), multitype::LAMMPS_DOUBLE);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(2), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(3), -0.13713425198078993);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(4), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(5), -0.13713425198078993);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(6), -0.022421073321023492);
};

28
unittest/python/python-pylammps.py
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@ -82,14 +82,26 @@ class PythonPyLammps(unittest.TestCase):
self.pylmp.variable("fx atom fx")
self.pylmp.run(10)
self.assertEqual(len(self.pylmp.runs), 1)
self.assertEqual(self.pylmp.last_run, self.pylmp.runs[0])
self.assertEqual(len(self.pylmp.last_run.thermo.Step), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Temp), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_pair), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_mol), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 2)
# thermo data is only captured during a run if PYTHON package is enabled
# without it, it will only capture the final thermo at completion
if self.pylmp.lmp.has_package("PYTHON"):
self.assertEqual(len(self.pylmp.runs), 1)
self.assertEqual(self.pylmp.last_run, self.pylmp.runs[0])
self.assertEqual(len(self.pylmp.last_run.thermo.Step), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Temp), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_pair), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_mol), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 2)
else:
self.assertEqual(len(self.pylmp.runs), 1)
self.assertEqual(self.pylmp.last_run, self.pylmp.runs[0])
self.assertEqual(len(self.pylmp.last_run.thermo.Step), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.Temp), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.E_pair), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.E_mol), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 1)
def test_info_queries(self):
self.pylmp.lattice("fcc", 0.8442),

16
unittest/utils/test_lmptype.cpp
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@ -54,18 +54,18 @@ TEST(Types, multitype)
m[4] = -1023;
m[5] = -2.225;
EXPECT_EQ(m[0].type, multitype::BIGINT);
EXPECT_EQ(m[1].type, multitype::INT);
EXPECT_EQ(m[2].type, multitype::DOUBLE);
EXPECT_EQ(m[0].type, multitype::LAMMPS_INT64);
EXPECT_EQ(m[1].type, multitype::LAMMPS_INT);
EXPECT_EQ(m[2].type, multitype::LAMMPS_DOUBLE);
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(m[3].type, multitype::INT);
EXPECT_EQ(m[3].type, multitype::LAMMPS_INT);
#else
EXPECT_EQ(m[3].type, multitype::BIGINT);
EXPECT_EQ(m[3].type, multitype::LAMMPS_INT64);
#endif
EXPECT_EQ(m[4].type, multitype::INT);
EXPECT_EQ(m[5].type, multitype::DOUBLE);
EXPECT_EQ(m[6].type, multitype::NONE);
EXPECT_EQ(m[4].type, multitype::LAMMPS_INT);
EXPECT_EQ(m[5].type, multitype::LAMMPS_DOUBLE);
EXPECT_EQ(m[6].type, multitype::LAMMPS_NONE);
EXPECT_EQ(m[0].data.b, b1);
EXPECT_EQ(m[1].data.i, i1);