TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-11-04 05:03:58 +01:00
Code Issues Projects Releases Wiki Activity

working tests [front,hdf5]

Browse Source
This commit is contained in:
q-posev 2021-06-08 16:13:11 +02:00
parent 5c4782eb03
commit aea68540c2
2 changed files with 11 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
tests/test.c
View File

@ -179,7 +179,7 @@ int test_read(const char* file_name, const back_end_t backend) {
label[i] = (char*) malloc(max_str_len*sizeof(char));
}
labelxxx = (char*) malloc(num*4*sizeof(char));
labelxxx = (char*) malloc(num*32*sizeof(char));
rc = trexio_read_nucleus_label(file,labelxxx, 2);
assert (rc == TREXIO_SUCCESS);

17
tests/test_f.f90
View File

@ -14,7 +14,7 @@ program test_trexio
call test_write('test_write_f.h5', TREXIO_HDF5)
print *, 'call test_read(''test_write_f.h5'', TREXIO_HDF5)'
call test_read('test_write_f.h5', TREXIO_HDF5)
call system('rm -rf test_write_f.h5')
! call system('rm -rf test_write_f.h5')
end program test_trexio
@ -62,12 +62,13 @@ subroutine test_write(file_name, back_end)
0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
shape(coord) )
label = [character(len=4) :: 'C', 'Na','C', 'C', 'C','C', 'H', 'H', 'H', 'Ru', 'H', 'H' ]
label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ]
label_str = ''
do i = 1,num
label_str = label_str // trim(label(i)) // TREXIO_DELIM
enddo
label_str = label_str // c_null_char
sym_str = 'B3U with some juice' // c_null_char
! ================= START OF TEST ===================== !
@ -120,7 +121,7 @@ subroutine test_write(file_name, back_end)
call exit(1)
endif
if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_label(trex_file, label_str, 4)
if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_label(trex_file, label_str, 8)
deallocate(label_str)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE LABEL'
@ -193,7 +194,7 @@ subroutine test_read(file_name, back_end)
double precision :: charge(12)
double precision :: coord(3,12)
character :: label_str(128)
character :: label_str(128)
character(len=4) :: tmp_str
character(len=4) :: label(12)
@ -240,8 +241,9 @@ subroutine test_read(file_name, back_end)
if (back_end == TREXIO_HDF5) then
rc = trexio_read_nucleus_label(trex_file, label_str, 4)
rc = trexio_read_nucleus_label(trex_file, label_str, 2)
! write(*,*) label_str
! --------------------------------------------------
! dummy parser of big string with TREXIO_DELIM delimeters
! --------------------------------------------------
@ -260,9 +262,10 @@ subroutine test_read(file_name, back_end)
k = k + 1
enddo
label(i)=tmp_str
write(*,*) label(i)
offset=ind
enddo
write(*,*) label
! --------------------------------------------------
if (rc == TREXIO_SUCCESS .and. (trim(label(2)) == 'Na') ) then
@ -274,7 +277,7 @@ subroutine test_read(file_name, back_end)
endif
rc = trexio_read_nucleus_point_group(trex_file, sym_str, 32)
write(*,*) sym_str(1:3)
if (rc == TREXIO_SUCCESS .and. (sym_str(1:3) == 'B3U') ) then
write(*,*) 'SUCCESS READ POINT GROUP'
else