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add tests for I/O of floating point attributes

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This commit is contained in:
q-posev 2021-12-09 16:23:22 +01:00
parent e3a1e51702
commit 2731b5dd6b
2 changed files with 36 additions and 4 deletions
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20
tests/io_num_hdf5.c
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@ -27,6 +27,9 @@ static int test_write_num (const char* file_name, const back_end_t backend) {
rc = trexio_write_nucleus_num(file, num);
assert (rc == TREXIO_SUCCESS);
rc = trexio_write_nucleus_repulsion(file, 2.14171677);
assert (rc == TREXIO_SUCCESS);
// attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2
rc = trexio_write_mo_num(file, 0);
assert (rc == TREXIO_INVALID_NUM);
@ -62,6 +65,9 @@ static int test_has_num (const char* file_name, const back_end_t backend) {
rc = trexio_has_nucleus_num(file);
assert (rc == TREXIO_SUCCESS);
rc = trexio_has_nucleus_repulsion(file);
assert (rc == TREXIO_SUCCESS);
// check that the num variable does not exist
rc = trexio_has_mo_num(file);
assert (rc == TREXIO_HAS_NOT);
@ -86,6 +92,8 @@ static int test_read_num (const char* file_name, const back_end_t backend) {
// parameters to be read
int num;
int cartesian;
float repulsion_32;
double repulsion_64, d;
/*================= START OF TEST ==================*/
@ -98,6 +106,16 @@ static int test_read_num (const char* file_name, const back_end_t backend) {
assert (rc == TREXIO_SUCCESS);
assert (num == 12);
rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32);
assert (rc == TREXIO_SUCCESS);
d = repulsion_32 - 2.14171677;
assert( d*d < 1.e-8 );
rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64);
assert (rc == TREXIO_SUCCESS);
d = repulsion_64 - 2.14171677;
assert( d*d < 1.e-14 );
// read non-existing numerical attribute from the file
rc = trexio_read_mo_num(file, &num);
assert (rc == TREXIO_ATTR_MISSING);
@ -134,5 +152,3 @@ int main(void) {
return 0;
}

20
tests/io_num_text.c
View File

@ -27,6 +27,9 @@ static int test_write_num (const char* file_name, const back_end_t backend) {
rc = trexio_write_nucleus_num(file, num);
assert (rc == TREXIO_SUCCESS);
rc = trexio_write_nucleus_repulsion(file, 2.14171677);
assert (rc == TREXIO_SUCCESS);
// attempt to write 0 as dimensioning variable in an empty file; should FAIL and return TREXIO_INVALID_ARG_2
rc = trexio_write_mo_num(file, 0);
assert (rc == TREXIO_INVALID_NUM);
@ -62,6 +65,9 @@ static int test_has_num (const char* file_name, const back_end_t backend) {
rc = trexio_has_nucleus_num(file);
assert (rc == TREXIO_SUCCESS);
rc = trexio_has_nucleus_repulsion(file);
assert (rc == TREXIO_SUCCESS);
// check that the num variable does not exist
rc = trexio_has_mo_num(file);
assert (rc == TREXIO_HAS_NOT);
@ -86,6 +92,8 @@ static int test_read_num (const char* file_name, const back_end_t backend) {
// parameters to be read
int num;
int cartesian;
float repulsion_32;
double repulsion_64, d;
/*================= START OF TEST ==================*/
@ -98,6 +106,16 @@ static int test_read_num (const char* file_name, const back_end_t backend) {
assert (rc == TREXIO_SUCCESS);
assert (num == 12);
rc = trexio_read_nucleus_repulsion_32(file, &repulsion_32);
assert (rc == TREXIO_SUCCESS);
d = repulsion_32 - 2.14171677;
assert( d*d < 1.e-8 );
rc = trexio_read_nucleus_repulsion_64(file, &repulsion_64);
assert (rc == TREXIO_SUCCESS);
d = repulsion_64 - 2.14171677;
assert( d*d < 1.e-14 );
// read non-existing numerical attribute from the file
rc = trexio_read_mo_num(file, &num);
assert (rc == TREXIO_ATTR_MISSING);
@ -134,5 +152,3 @@ int main(void) {
return 0;
}