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More Python-ic error handling

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This commit is contained in:
q-posev 2022-05-04 11:47:30 +02:00
parent abc7e8e11d
commit 04367c1824
2 changed files with 29 additions and 17 deletions
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17
python/src/pyqmckl.i
View File

@ -45,21 +45,34 @@ import_array();
/* exception.i is a generic (language-independent) module */
%include "exception.i"
/* Error handling
/* Error handling */
%typemap(out) qmckl_exit_code %{
if ($1 != QMCKL_SUCCESS) {
SWIG_exception(SWIG_RuntimeError, qmckl_string_of_error($1));
}
$result = Py_None;
Py_INCREF(Py_None); /* Py_None is a singleton so increment its reference if used. */
%}
/* More swig-y solution (e.g. compatible beyond Python) BUT it does not consume the qmckl_exit_code output as the solution above
TODO: the sizeof() check below if a dummy workaround
It is good to skip exception raise for functions like context_create and others, but might fail
if sizeof(result) == sizeof(qmckl_exit_code), e.g. for functions that return non-zero integers or floats
*/
/*
%exception {
$action
if (result != QMCKL_SUCCESS && sizeof(result) == sizeof(qmckl_exit_code)) {
SWIG_exception_fail(SWIG_RuntimeError, qmckl_string_of_error(result));
}
}
*/
/* The exception handling above does not work for void functions like lock/unlock so exclude them for now */
/*
%ignore qmckl_lock;
%ignore qmckl_unlock;
*/
/* Parse the header files to generate wrappers */
%include "qmckl.h"

29
python/test/test_api.py
View File

@ -18,33 +18,32 @@ ITERMAX = 10
ctx = pq.qmckl_context_create()
try:
pq.qmckl_trexio_read(ctx, 'fake.h5')
except RuntimeError:
print('Error handling check: passed')
fname = join('data', 'Alz_small.h5')
rc = pq.qmckl_trexio_read(ctx, fname)
assert rc==pq.QMCKL_SUCCESS
print(pq.qmckl_string_of_error(rc))
pq.qmckl_trexio_read(ctx, fname)
print('trexio_read: passed')
rc = pq.qmckl_set_electron_walk_num(ctx, walk_num)
assert rc==pq.QMCKL_SUCCESS
pq.qmckl_set_electron_walk_num(ctx, walk_num)
rc, mo_num = pq.qmckl_get_mo_basis_mo_num(ctx)
assert rc==pq.QMCKL_SUCCESS
mo_num = pq.qmckl_get_mo_basis_mo_num(ctx)
assert mo_num == 404
rc = pq.qmckl_set_electron_coord(ctx, 'T', coord)
assert rc==pq.QMCKL_SUCCESS
pq.qmckl_set_electron_coord(ctx, 'T', coord)
size_max = 5*walk_num*elec_num*mo_num
rc, mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max)
assert rc==pq.QMCKL_SUCCESS
mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max)
assert mo_vgl.size == size_max
start = time.clock_gettime_ns(time.CLOCK_REALTIME)
for _ in range(ITERMAX):
rc, mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max)
assert rc==pq.QMCKL_SUCCESS
mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max)
end = time.clock_gettime_ns(time.CLOCK_REALTIME)