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Anthony Scemama 2021-06-10 01:49:43 +02:00
parent 1b504d92bf
commit bec752361c
3 changed files with 110 additions and 29 deletions
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83
src/templates_front/templator_front.org
View File

@ -1129,6 +1129,7 @@ trexio_read_$group_dset$_64 (trexio_t* const file, $group_dset_dtype_double$* co
/* Error handling for this call is added by the generator */ /* Error handling for this call is added by the generator */
rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$)); rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
if (rc != TREXIO_SUCCESS) return rc;
if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM; if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;
@ -1137,22 +1138,36 @@ trexio_read_$group_dset$_64 (trexio_t* const file, $group_dset_dtype_double$* co
assert(file->back_end < TREXIO_INVALID_BACK_END); assert(file->back_end < TREXIO_INVALID_BACK_END);
rc = TREXIO_FAILURE;
switch (file->back_end) { switch (file->back_end) {
case TREXIO_TEXT: case TREXIO_TEXT:
return trexio_text_read_$group_dset$(file, $group_dset$, rank, dims); rc = trexio_text_read_$group_dset$(file, $group_dset$, rank, dims);
break; break;
case TREXIO_HDF5: case TREXIO_HDF5:
return trexio_hdf5_read_$group_dset$(file, $group_dset$, rank, dims); rc = trexio_hdf5_read_$group_dset$(file, $group_dset$, rank, dims);
break; break;
/* /*
case TREXIO_JSON: case TREXIO_JSON:
return trexio_json_read_$group_dset$(file, $group_dset$, rank, dims); rc = trexio_json_read_$group_dset$(file, $group_dset$, rank, dims);
break; break;
,*/ ,*/
} }
return TREXIO_FAILURE; if (rc != TREXIO_SUCCESS) return rc;
/* Handle index type */
if ($is_index$) {
uint64_t dim_size = 1;
for (uint32_t i=0; i<rank; ++i){
dim_size *= dims[i];
}
for (uint64_t i=0; i<dim_size; ++i){
$group_dset$[i] += ($group_dset_dtype_single$) 1;
}
}
return TREXIO_SUCCESS;
} }
#+end_src #+end_src
@ -1170,30 +1185,56 @@ trexio_write_$group_dset$_64 (trexio_t* const file, const $group_dset_dtype_doub
/* Error handling for this call is added by the generator */ /* Error handling for this call is added by the generator */
rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$)); rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
if (rc != TREXIO_SUCCESS) return rc;
if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM; if ($group_dset_dim$ == 0L) return TREXIO_INVALID_NUM;
uint32_t rank = $group_dset_rank$; uint32_t rank = $group_dset_rank$;
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};
$group_dset_dtype_double$* $group_dset$_p = $group_dset$;
/* Handle index type */
if ($is_index$) {
uint64_t dim_size = 1;
for (uint32_t i=0; i<rank; ++i){
dim_size *= dims[i];
}
$group_dset$_p = CALLOC(dim_size, $group_dset_dtype_double$);
if ($group_dset$_p == NULL) return TREXIO_ALLOCATION_FAILED;
for (uint64_t i=0; i<dim_size; ++i){
$group_dset$_p[i] = $group_dset$_p[i] - ($group_dset_dtype_single$) 1;
}
}
assert(file->back_end < TREXIO_INVALID_BACK_END); assert(file->back_end < TREXIO_INVALID_BACK_END);
rc = TREXIO_FAILURE;
switch (file->back_end) { switch (file->back_end) {
case TREXIO_TEXT: case TREXIO_TEXT:
return trexio_text_write_$group_dset$(file, $group_dset$, rank, dims); rc = trexio_text_write_$group_dset$(file, $group_dset$_p, rank, dims);
break; break;
case TREXIO_HDF5: case TREXIO_HDF5:
return trexio_hdf5_write_$group_dset$(file, $group_dset$, rank, dims); rc = trexio_hdf5_write_$group_dset$(file, $group_dset$_p, rank, dims);
break; break;
/* /*
case TREXIO_JSON: case TREXIO_JSON:
return trexio_json_write_$group_dset$(file, $group_dset$, rank, dims); rc = trexio_json_write_$group_dset$(file, $group_dset$_p, rank, dims);
break; break;
,*/ ,*/
} }
return TREXIO_FAILURE;
/* Handle index type */
if ($is_index$) {
FREE($group_dset$_p);
}
return rc;
} }
#+end_src #+end_src
@ -1217,7 +1258,7 @@ trexio_read_$group_dset$_32 (trexio_t* const file, $group_dset_dtype_single$* co
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};
uint64_t dim_size = 1; uint64_t dim_size = 1;
for (unsigned int i=0; i<rank; ++i){ for (uint32_t i=0; i<rank; ++i){
dim_size *= dims[i]; dim_size *= dims[i];
} }
@ -1249,8 +1290,14 @@ trexio_read_$group_dset$_32 (trexio_t* const file, $group_dset_dtype_single$* co
return rc; return rc;
} }
for (uint64_t i=0; i<dim_size; ++i){ if ($is_index$) {
$group_dset$[i] = ($group_dset_dtype_single$) $group_dset$_64[i]; for (uint64_t i=0; i<dim_size; ++i){
$group_dset$[i] = ($group_dset_dtype_single$) $group_dset$_64[i] + ($group_dset_dtype_single$) 1;
}
} else {
for (uint64_t i=0; i<dim_size; ++i){
$group_dset$[i] = ($group_dset_dtype_single$) $group_dset$_64[i];
}
} }
FREE($group_dset$_64); FREE($group_dset$_64);
@ -1279,7 +1326,7 @@ trexio_write_$group_dset$_32 (trexio_t* const file, const $group_dset_dtype_sing
uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$}; uint64_t dims[$group_dset_rank$] = {$group_dset_dim_list$};
uint64_t dim_size = 1; uint64_t dim_size = 1;
for (unsigned int i=0; i<rank; ++i){ for (uint32_t i=0; i<rank; ++i){
dim_size *= dims[i]; dim_size *= dims[i];
} }
@ -1287,8 +1334,14 @@ trexio_write_$group_dset$_32 (trexio_t* const file, const $group_dset_dtype_sing
if ($group_dset$_64 == NULL) return TREXIO_ALLOCATION_FAILED; if ($group_dset$_64 == NULL) return TREXIO_ALLOCATION_FAILED;
/* A type conversion from single precision to double reqired since back end only accepts 64-bit data */ /* A type conversion from single precision to double reqired since back end only accepts 64-bit data */
for (uint64_t i=0; i<dim_size; ++i){ if ($is_index$) {
$group_dset$_64[i] = ($group_dset_dtype_double$) $group_dset$[i]; for (uint64_t i=0; i<dim_size; ++i){
$group_dset$_64[i] = ($group_dset_dtype_double$) $group_dset$[i] - ($group_dset_dtype_double$) 1;
}
} else {
for (uint64_t i=0; i<dim_size; ++i){
$group_dset$_64[i] = ($group_dset_dtype_double$) $group_dset$[i];
}
} }
assert(file->back_end < TREXIO_INVALID_BACK_END); assert(file->back_end < TREXIO_INVALID_BACK_END);

47
tests/test_f.f90
View File

@ -35,6 +35,7 @@ subroutine test_write(file_name, back_end)
character*(128) :: str character*(128) :: str
integer :: basis_nucleus_index(12)
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(3,12) double precision :: coord(3,12)
@ -55,6 +56,8 @@ subroutine test_write(file_name, back_end)
0.00000000d0, 2.47304151d0 , 0.00000000d0 /), & 0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
shape(coord) ) shape(coord) )
basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 /)
! ================= START OF TEST ===================== ! ! ================= START OF TEST ===================== !
trex_file = trexio_open(file_name, 'w', back_end) trex_file = trexio_open(file_name, 'w', back_end)
@ -63,7 +66,7 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_HAS_NOT) then if (rc == TREXIO_HAS_NOT) then
write(*,*) 'SUCCESS HAS NOT 1' write(*,*) 'SUCCESS HAS NOT 1'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -72,7 +75,7 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_HAS_NOT) then if (rc == TREXIO_HAS_NOT) then
write(*,*) 'SUCCESS HAS NOT 2' write(*,*) 'SUCCESS HAS NOT 2'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -82,7 +85,7 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_SUCCESS) then if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE NUM' write(*,*) 'SUCCESS WRITE NUM'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -91,7 +94,7 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_SUCCESS) then if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE CHARGE' write(*,*) 'SUCCESS WRITE CHARGE'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -100,7 +103,7 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_SUCCESS) then if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE COORD' write(*,*) 'SUCCESS WRITE COORD'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -109,7 +112,7 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_SUCCESS) then if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS HAS 1' write(*,*) 'SUCCESS HAS 1'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -118,7 +121,16 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_SUCCESS) then if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS HAS 2' write(*,*) 'SUCCESS HAS 2'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str)
call exit(1)
endif
rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS WRITE INDEX'
else
call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -127,7 +139,7 @@ subroutine test_write(file_name, back_end)
if (rc == TREXIO_SUCCESS) then if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS CLOSE' write(*,*) 'SUCCESS CLOSE'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -172,6 +184,7 @@ subroutine test_read(file_name, back_end)
integer :: rc = 1 integer :: rc = 1
integer :: num, num_read integer :: num, num_read
integer :: basis_nucleus_index(12)
double precision :: charge(12) double precision :: charge(12)
double precision :: coord(3,12) double precision :: coord(3,12)
@ -188,7 +201,7 @@ subroutine test_read(file_name, back_end)
if (rc == TREXIO_SUCCESS .and. num_read == num) then if (rc == TREXIO_SUCCESS .and. num_read == num) then
write(*,*) 'SUCCESS READ NUM' write(*,*) 'SUCCESS READ NUM'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif
@ -199,7 +212,7 @@ subroutine test_read(file_name, back_end)
if (rc == TREXIO_SUCCESS .and. (dabs(charge(11) - 1.d0) < 1.0D-8) ) then if (rc == TREXIO_SUCCESS .and. (dabs(charge(11) - 1.d0) < 1.0D-8) ) then
write(*,*) 'SUCCESS READ CHARGE' write(*,*) 'SUCCESS READ CHARGE'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(-1) call exit(-1)
endif endif
@ -209,16 +222,26 @@ subroutine test_read(file_name, back_end)
if (rc == TREXIO_SUCCESS .and. (dabs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) then if (rc == TREXIO_SUCCESS .and. (dabs(coord(2,1) - 1.39250319d0) < 1.0D-8) ) then
write(*,*) 'SUCCESS READ COORD' write(*,*) 'SUCCESS READ COORD'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(-1) call exit(-1)
endif endif
rc = trexio_read_basis_nucleus_index(trex_file, basis_nucleus_index)
if (rc == TREXIO_SUCCESS .and. (basis_nucleus_index(12) == 12) ) then
write(*,*) 'SUCCESS READ INDEX'
else
call trexio_string_of_error(rc,str)
print *, trim(str)
call exit(-1)
endif
rc = trexio_close(trex_file) rc = trexio_close(trex_file)
if (rc == TREXIO_SUCCESS) then if (rc == TREXIO_SUCCESS) then
write(*,*) 'SUCCESS CLOSE' write(*,*) 'SUCCESS CLOSE'
else else
call trexio_string_of_error(TREXIO_READONLY,str) call trexio_string_of_error(rc,str)
print *, trim(str) print *, trim(str)
call exit(1) call exit(1)
endif endif

9
tools/generator_tools.py
View File

@ -100,7 +100,7 @@ def recursive_populate_file(fname: str, paths: dict, detailed_source: dict) -> N
fname_new = join('populated',f'pop_{fname}') fname_new = join('populated',f'pop_{fname}')
templ_path = get_template_path(fname, paths) templ_path = get_template_path(fname, paths)
triggers = ['group_dset_dtype', 'group_dset_h5_dtype', 'default_prec', triggers = ['group_dset_dtype', 'group_dset_h5_dtype', 'default_prec', 'is_index',
'group_dset_f_dtype_default', 'group_dset_f_dtype_double', 'group_dset_f_dtype_single', 'group_dset_f_dtype_default', 'group_dset_f_dtype_double', 'group_dset_f_dtype_single',
'group_dset_dtype_default', 'group_dset_dtype_double', 'group_dset_dtype_single', 'group_dset_dtype_default', 'group_dset_dtype_double', 'group_dset_dtype_single',
'group_dset_rank', 'group_dset_dim_list', 'group_dset_f_dims', 'group_dset_rank', 'group_dset_dim_list', 'group_dset_f_dims',
@ -472,7 +472,7 @@ def split_dset_dict_detailed (datasets: dict) -> tuple:
default_prec = '64' default_prec = '64'
group_dset_std_dtype_out = '24.16e' group_dset_std_dtype_out = '24.16e'
group_dset_std_dtype_in = 'lf' group_dset_std_dtype_in = 'lf'
elif v[0] == 'int': elif v[0] in ['int', 'index']:
datatype = 'int64_t' datatype = 'int64_t'
group_dset_h5_dtype = 'native_int64' group_dset_h5_dtype = 'native_int64'
group_dset_f_dtype_default= 'integer(4)' group_dset_f_dtype_default= 'integer(4)'
@ -490,6 +490,11 @@ def split_dset_dict_detailed (datasets: dict) -> tuple:
# add the dset name for templates # add the dset name for templates
tmp_dict['group_dset'] = k tmp_dict['group_dset'] = k
# add flag to detect index types
if 'index' == v[0]:
tmp_dict['is_index'] = 'file->one_based'
else:
tmp_dict['is_index'] = 'false'
# add the datatypes for templates # add the datatypes for templates
tmp_dict['dtype'] = datatype tmp_dict['dtype'] = datatype
tmp_dict['group_dset_dtype'] = datatype tmp_dict['group_dset_dtype'] = datatype