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trexio/tests/test.f90

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4.0 KiB
Fortran
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add test, works for h5 but failt for txt
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program test_trexio
working read_dset + structured test file [fortran]
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call test_write()
call test_read()
end program test_trexio
add test, works for h5 but failt for txt
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working read_dset + structured test file [fortran]
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subroutine test_write()
BUG: truncated precision for doubles [text]
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! ============ Test write functionality =============== !
Table to generate error codes and string_of_error function
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working read_dset + structured test file [fortran]
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use trexio
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implicit none
more fortran-ic test
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integer(8) :: trex_file
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better test [fortran]
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integer :: rc = 1
Add 32-bit funcs and document front end (#39) * 32-bit functions * adapt tests since the default write/read_num is now 32-bit * minor cleaning in the generator * add test for _32 functionality * rm stdint-based types from test * documentation * rm trailing whitespaces in emacs * change TREXIO_INVALID_BACK_END * update gitignore
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integer :: num
working read_num [fortran]
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more fortran-ic test
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double precision :: charge(12)
Fixed test : coord(3,12)
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double precision :: coord(3,12)
working read_dset + structured test file [fortran]
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BUG: truncated precision for doubles [text]
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! parameters to be written
working write_dset [fortran]
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num = 12
Fixed test : coord(3,12)
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charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , &
-1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
-1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
0.00000000d0, -1.39250319d0 , 0.00000000d0 , &
1.20594314d0, -0.69625160d0 , 0.00000000d0 , &
1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
-2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
-2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
0.00000000d0, -2.47304151d0 , 0.00000000d0 , &
2.14171677d0, -1.23652075d0 , 0.00000000d0 , &
2.14171677d0, 1.23652075d0 , 0.00000000d0 , &
0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
shape(coord) )
BUG: truncated precision for doubles [text]
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! ================= START OF TEST ===================== !
working write_dset [fortran]
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add tests for has_ functionality
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trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT)
! trex_file = trexio_open('test_hdf5_fort.h5', 'w', TREXIO_HDF5)
rc = trexio_has_nucleus_num(trex_file)
Table to generate error codes and string_of_error function
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if (rc == TREXIO_HAS_NOT) write(*,*) 'SUCCESS HAS NOT 1'
add tests for has_ functionality
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rc = trexio_has_nucleus_charge(trex_file)
Table to generate error codes and string_of_error function
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if (rc == TREXIO_HAS_NOT) write(*,*) 'SUCCESS HAS NOT 2'
add test, works for h5 but failt for txt
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working read_dset + structured test file [fortran]
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rc = trexio_write_nucleus_num(trex_file, num)
enhanced fortran interface
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if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE NUM'
Table to generate error codes and string_of_error function
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more fortran-ic test
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rc = trexio_write_nucleus_charge(trex_file, charge)
enhanced fortran interface
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if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE CHARGE'
working read_num [fortran]
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more fortran-ic test
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rc = trexio_write_nucleus_coord(trex_file, coord)
enhanced fortran interface
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if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS WRITE COORD'
working read_num [fortran]
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add tests for has_ functionality
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rc = trexio_has_nucleus_num(trex_file)
Table to generate error codes and string_of_error function
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if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS HAS 1'
add tests for has_ functionality
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rc = trexio_has_nucleus_coord(trex_file)
Table to generate error codes and string_of_error function
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if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS HAS 2'
add tests for has_ functionality
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working read_dset + structured test file [fortran]
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rc = trexio_close(trex_file)
Table to generate error codes and string_of_error function
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if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
working read_dset + structured test file [fortran]
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! ---------------------------------- !
! to modify fiels of existing file:
! text backend -> open with 'w'
! hdf5 backend -> open with 'a'
! ---------------------------------- !
better make for tests
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!! trex_file = trexio_open('trexio_test_fort', 'w', TREXIO_TEXT);
better test [fortran]
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!! trex_file = trexio_open('test_hdf5_fort.h5', 'a', TREXIO_HDF5)
Table to generate error codes and string_of_error function
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more fortran-ic trexio_open
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! coord(1) = 666.666
working read_dset + structured test file [fortran]
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more fortran-ic trexio_open
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! rc = trexio_write_nucleus_coord(trex_file,coord)
enhanced fortran interface
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! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS MODIFY COORD'
working read_dset + structured test file [fortran]
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more fortran-ic trexio_open
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! rc = trexio_close(trex_file)
Table to generate error codes and string_of_error function
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! if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
working read_dset + structured test file [fortran]
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BUG: truncated precision for doubles [text]
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! ================= END OF TEST ===================== !
working read_dset + structured test file [fortran]
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end subroutine test_write
subroutine test_read()
BUG: truncated precision for doubles [text]
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! ============ Test read functionality =============== !
working read_dset + structured test file [fortran]
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use trexio
implicit none
more fortran-ic test
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integer(8) :: trex_file
working read_dset + structured test file [fortran]
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better test [fortran]
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integer :: rc = 1
Add 32-bit funcs and document front end (#39) * 32-bit functions * adapt tests since the default write/read_num is now 32-bit * minor cleaning in the generator * add test for _32 functionality * rm stdint-based types from test * documentation * rm trailing whitespaces in emacs * change TREXIO_INVALID_BACK_END * update gitignore
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integer :: num, num_read
working read_dset + structured test file [fortran]
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Table to generate error codes and string_of_error function
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double precision :: charge(12)
double precision :: coord(3,12)
character*(128) :: str
working read_dset + structured test file [fortran]
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num = 12
BUG: truncated precision for doubles [text]
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! ================= START OF TEST ===================== !
add tests for has_ functionality
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trex_file = trexio_open('trexio_test_fort', 'r', TREXIO_TEXT)
! trex_file = trexio_open('test_hdf5_fort.h5', 'r', TREXIO_HDF5)
working read_dset + structured test file [fortran]
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more fortran-ic test
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rc = trexio_read_nucleus_num(trex_file, num_read)
working read_num [fortran]
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enhanced fortran interface
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if (rc == TREXIO_SUCCESS .and. num_read == num) write(*,*) 'SUCCESS READ NUM'
working read_dset + structured test file [fortran]
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more fortran-ic test
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rc = trexio_read_nucleus_charge(trex_file, charge)
Table to generate error codes and string_of_error function
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BUG: truncated precision for doubles [text]
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if (rc == TREXIO_SUCCESS .and. (abs(charge(11) - 1.0) < 1.0D-8) ) write(*,*) 'SUCCESS READ CHARGE'
add test, works for h5 but failt for txt
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better test [fortran]
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rc = trexio_read_nucleus_coord(trex_file, coord)
BUG: truncated precision for doubles [text]
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if (rc == TREXIO_SUCCESS .and. (abs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) write(*,*) 'SUCCESS READ COORD'
better test [fortran]
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working read_dset + structured test file [fortran]
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rc = trexio_close(trex_file)
Table to generate error codes and string_of_error function
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if (rc == TREXIO_SUCCESS) write(*,*) 'SUCCESS CLOSE'
call trexio_string_of_error(TREXIO_READONLY,str)
write(*,*) str
add test, works for h5 but failt for txt
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BUG: truncated precision for doubles [text]
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! ================= END OF TEST ===================== !
working read_dset + structured test file [fortran]
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end subroutine test_read
working write_dset [fortran]
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