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Merge branch 'develop' into always-exceptions

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This commit is contained in:
Axel Kohlmeyer
2023-06-22 10:53:36 -04:00
parent e1df51969d c5d9f901d9
commit fc365d3d5f
561 changed files with 26484 additions and 14127 deletions
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18
unittest/fortran/test_fortran_gather_scatter.f90
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@ -207,7 +207,7 @@ END SUBROUTINE f_lammps_scatter_atoms_subset_mask
SUBROUTINE f_lammps_setup_gather_topology() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, cont_input, more_input, pair_input
USE keepstuff, ONLY : lmp
IMPLICIT NONE
CALL lmp%command('include ${input_dir}/in.fourmol')
@ -232,7 +232,7 @@ FUNCTION f_lammps_test_gather_bonds_small() BIND(C) RESULT(count)
nbonds = nbonds_small
ELSE
nbonds_big = lmp%extract_global('nbonds')
nbonds = nbonds_big
nbonds = INT(nbonds_big)
END IF
CALL lmp%gather_bonds(bonds)
@ -280,7 +280,7 @@ FUNCTION f_lammps_test_gather_bonds_big() BIND(C) RESULT(count)
INTEGER(c_int64_t), POINTER :: nbonds_big
nbonds_big = lmp%extract_global('nbonds')
nbonds = nbonds_big
nbonds = INT(nbonds_big)
CALL lmp%gather_bonds(bonds)
bonds_array(1:3,1:SIZE(bonds)/3) => bonds
count = 0
@ -332,7 +332,7 @@ FUNCTION f_lammps_test_gather_angles_small() BIND(C) RESULT(count)
nangles = nangles_small
ELSE
nangles_big = lmp%extract_global('nangles')
nangles = nangles_big
nangles = INT(nangles_big)
END IF
CALL lmp%gather_angles(angles)
@ -380,7 +380,7 @@ FUNCTION f_lammps_test_gather_angles_big() BIND(C) RESULT(count)
INTEGER(c_int64_t), POINTER :: nangles_big
nangles_big = lmp%extract_global('nangles')
nangles = nangles_big
nangles = INT(nangles_big)
CALL lmp%gather_angles(angles)
angles_array(1:4,1:SIZE(angles)/4) => angles
count = 0
@ -432,7 +432,7 @@ FUNCTION f_lammps_test_gather_dihedrals_small() BIND(C) RESULT(count)
ndihedrals = ndihedrals_small
ELSE
ndihedrals_big = lmp%extract_global('ndihedrals')
ndihedrals = ndihedrals_big
ndihedrals = INT(ndihedrals_big)
END IF
CALL lmp%gather_dihedrals(dihedrals)
@ -478,7 +478,7 @@ FUNCTION f_lammps_test_gather_dihedrals_big() BIND(C) RESULT(count)
INTEGER(c_int64_t), POINTER :: ndihedrals_big
ndihedrals_big = lmp%extract_global('ndihedrals')
ndihedrals = ndihedrals_big
ndihedrals = INT(ndihedrals_big)
CALL lmp%gather_dihedrals(dihedrals)
dihedrals_array(1:5,1:SIZE(dihedrals)/5) => dihedrals
count = 0
@ -528,7 +528,7 @@ FUNCTION f_lammps_test_gather_impropers_small() BIND(C) RESULT(count)
nimpropers = nimpropers_small
ELSE
nimpropers_big = lmp%extract_global('nimpropers')
nimpropers = nimpropers_big
nimpropers = INT(nimpropers_big)
END IF
CALL lmp%gather_impropers(impropers)
@ -566,7 +566,7 @@ FUNCTION f_lammps_test_gather_impropers_big() BIND(C) RESULT(count)
INTEGER(c_int64_t), POINTER :: nimpropers_big
nimpropers_big = lmp%extract_global('nimpropers')
nimpropers = nimpropers_big
nimpropers = INT(nimpropers_big)
CALL lmp%gather_impropers(impropers)
impropers_array(1:5,1:SIZE(impropers)/5) => impropers
count = 0

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
View File

@ -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);
};