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https://github.com/TREX-CoE/trexio.git
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working tests [front,hdf5]
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@ -179,7 +179,7 @@ int test_read(const char* file_name, const back_end_t backend) {
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label[i] = (char*) malloc(max_str_len*sizeof(char));
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}
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labelxxx = (char*) malloc(num*4*sizeof(char));
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labelxxx = (char*) malloc(num*32*sizeof(char));
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rc = trexio_read_nucleus_label(file,labelxxx, 2);
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assert (rc == TREXIO_SUCCESS);
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@ -14,7 +14,7 @@ program test_trexio
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call test_write('test_write_f.h5', TREXIO_HDF5)
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print *, 'call test_read(''test_write_f.h5'', TREXIO_HDF5)'
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call test_read('test_write_f.h5', TREXIO_HDF5)
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call system('rm -rf test_write_f.h5')
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! call system('rm -rf test_write_f.h5')
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end program test_trexio
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@ -62,12 +62,13 @@ subroutine test_write(file_name, back_end)
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0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
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shape(coord) )
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label = [character(len=4) :: 'C', 'Na','C', 'C', 'C','C', 'H', 'H', 'H', 'Ru', 'H', 'H' ]
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label = [character(len=8) :: 'C', 'Na','C', 'C 66', 'C','C', 'H 99', 'Ru', 'H', 'H', 'H', 'H' ]
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label_str = ''
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do i = 1,num
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label_str = label_str // trim(label(i)) // TREXIO_DELIM
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enddo
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label_str = label_str // c_null_char
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sym_str = 'B3U with some juice' // c_null_char
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! ================= START OF TEST ===================== !
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@ -120,7 +121,7 @@ subroutine test_write(file_name, back_end)
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call exit(1)
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endif
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if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_label(trex_file, label_str, 4)
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if (back_end == TREXIO_HDF5) rc = trexio_write_nucleus_label(trex_file, label_str, 8)
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deallocate(label_str)
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if (rc == TREXIO_SUCCESS) then
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write(*,*) 'SUCCESS WRITE LABEL'
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@ -193,7 +194,7 @@ subroutine test_read(file_name, back_end)
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double precision :: charge(12)
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double precision :: coord(3,12)
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character :: label_str(128)
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character :: label_str(128)
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character(len=4) :: tmp_str
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character(len=4) :: label(12)
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@ -240,8 +241,9 @@ subroutine test_read(file_name, back_end)
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if (back_end == TREXIO_HDF5) then
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rc = trexio_read_nucleus_label(trex_file, label_str, 4)
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rc = trexio_read_nucleus_label(trex_file, label_str, 2)
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! write(*,*) label_str
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! --------------------------------------------------
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! dummy parser of big string with TREXIO_DELIM delimeters
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! --------------------------------------------------
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@ -260,9 +262,10 @@ subroutine test_read(file_name, back_end)
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k = k + 1
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enddo
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label(i)=tmp_str
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write(*,*) label(i)
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offset=ind
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enddo
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write(*,*) label
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! --------------------------------------------------
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if (rc == TREXIO_SUCCESS .and. (trim(label(2)) == 'Na') ) then
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@ -274,7 +277,7 @@ subroutine test_read(file_name, back_end)
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endif
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rc = trexio_read_nucleus_point_group(trex_file, sym_str, 32)
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write(*,*) sym_str(1:3)
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if (rc == TREXIO_SUCCESS .and. (sym_str(1:3) == 'B3U') ) then
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write(*,*) 'SUCCESS READ POINT GROUP'
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else
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