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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-15 01:35:41 +02:00

Add exit codes to the Python API

This commit is contained in:
q-posev 2022-05-04 10:54:51 +02:00
parent 4edc59b6ee
commit abc7e8e11d
3 changed files with 18 additions and 8 deletions

View File

@ -11,11 +11,16 @@ func_name = ''
arrays = {}
numbers = {}
qmckl_public_api = []
qmckl_errors = []
with open("qmckl.h", 'r') as f_in:
for line in f_in:
# get the errors but without the type cast because SWIG does not recognize it
if '#define' in line and 'qmckl_exit_code' in line:
qmckl_errors.append(line.strip().replace('(qmckl_exit_code)',''))
continue
if get_name:
words = line.strip().split()
if '(' in words[0]:
@ -142,6 +147,11 @@ processed = list(arrays.keys()) + list(numbers.keys())
with open("pyqmckl_include.i", 'w') as f_out:
# write the list of errors as constants without the type cast
for e in qmckl_errors:
line = e.replace('#define', '%constant qmckl_exit_code').replace('(','=').replace(')',';')
f_out.write(line + '\n')
swig_type = ''
for v in numbers.values():

View File

@ -52,7 +52,7 @@ if sizeof(result) == sizeof(qmckl_exit_code), e.g. for functions that return non
*/
%exception {
$action
if (result != 0 && sizeof(result) == sizeof(qmckl_exit_code)) {
if (result != QMCKL_SUCCESS && sizeof(result) == sizeof(qmckl_exit_code)) {
SWIG_exception_fail(SWIG_RuntimeError, qmckl_string_of_error(result));
}
}

View File

@ -21,30 +21,30 @@ ctx = pq.qmckl_context_create()
fname = join('data', 'Alz_small.h5')
rc = pq.qmckl_trexio_read(ctx, fname)
assert rc==0
assert rc==pq.QMCKL_SUCCESS
print(pq.qmckl_string_of_error(rc))
rc = pq.qmckl_set_electron_walk_num(ctx, walk_num)
assert rc==0
assert rc==pq.QMCKL_SUCCESS
rc, mo_num = pq.qmckl_get_mo_basis_mo_num(ctx)
assert rc==0
assert rc==pq.QMCKL_SUCCESS
rc = pq.qmckl_set_electron_coord(ctx, 'T', coord)
assert rc==0
assert rc==pq.QMCKL_SUCCESS
size_max = 5*walk_num*elec_num*mo_num
rc, mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max)
assert rc==0
assert rc==pq.QMCKL_SUCCESS
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==0
assert rc==pq.QMCKL_SUCCESS
end = time.clock_gettime_ns(time.CLOCK_REALTIME)