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replace some integers with TREXIO-native constants

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This commit is contained in:
q-posev 2021-07-26 19:27:45 +02:00
parent 1f98604d58
commit 9bbae8fd7c
1 changed files with 15 additions and 15 deletions
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30
src/test.py
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@ -8,23 +8,23 @@ from pytrexio import *
#=========================================================#
# 0: TREXIO_HDF5 ; 1: TREXIO_TEXT
TEST_TREXIO_BACKEND = 1
TEST_TREXIO_BACKEND = TREXIO_TEXT
OUTPUT_FILENAME_TEXT = 'test_py_swig.dir'
OUTPUT_FILENAME_HDF5 = 'test_py_swig.h5'
if TEST_TREXIO_BACKEND == 0:
if TEST_TREXIO_BACKEND == TREXIO_HDF5:
output_filename = OUTPUT_FILENAME_HDF5
elif TEST_TREXIO_BACKEND == 1:
elif TEST_TREXIO_BACKEND == TREXIO_TEXT:
output_filename = OUTPUT_FILENAME_TEXT
else:
raise ValueError ('Specify one of the supported back end as TEST_TREXIO_BACKEND')
raise ValueError ('Specify one of the supported back ends as TEST_TREXIO_BACKEND')
try:
if TEST_TREXIO_BACKEND == 0:
if TEST_TREXIO_BACKEND == TREXIO_HDF5:
os.remove(output_filename)
if TEST_TREXIO_BACKEND == 1:
elif TEST_TREXIO_BACKEND == TREXIO_TEXT:
shutil.rmtree(output_filename)
except:
print (f'Test file {output_filename} does not exist')
@ -38,7 +38,7 @@ test_file = trexio_open(output_filename, 'w', TEST_TREXIO_BACKEND)
nucleus_num = 12
rc = trexio_write_nucleus_num(test_file, nucleus_num)
assert rc==0
assert rc==TREXIO_SUCCESS
charges = doubleArray(nucleus_num)
for i in range(nucleus_num):
@ -48,12 +48,12 @@ for i in range(nucleus_num):
charges[i] = 1.
rc = trexio_write_nucleus_charge(test_file, charges)
assert rc==0
assert rc==TREXIO_SUCCESS
point_group = 'B3U'
rc = trexio_write_nucleus_point_group(test_file, point_group, 10)
assert rc==0
assert rc==TREXIO_SUCCESS
labels = [
'C',
@ -70,10 +70,10 @@ labels = [
'H']
rc = trexio_write_nucleus_label(test_file, labels, 10)
assert rc==0
assert rc==TREXIO_SUCCESS
rc = trexio_close(test_file)
assert rc==0
assert rc==TREXIO_SUCCESS
#==========================================================#
#============ READ THE DATA FROM THE TEST FILE ============#
@ -91,7 +91,7 @@ for i in range(nucleus_num):
charges2[i] = -1.
rc = trexio_read_nucleus_charge(test_file2, charges2)
assert rc==0
assert rc==TREXIO_SUCCESS
for i in range(nucleus_num):
assert charges2[i]==charges[i]
@ -99,15 +99,15 @@ for i in range(nucleus_num):
#rc, label_2d = trexio_read_nucleus_label(test_file2, 10)
# [WIP]: currently only low-level routines (return one long string instead of an array of strings) work
rc, labels_1d = trexio_read_nucleus_label_low(test_file2, 10)
assert rc==0
assert rc==TREXIO_SUCCESS
labels_2d = [label for label in labels_1d.split('\n') if label]
labels_2d = [label for label in labels_1d.split(TREXIO_DELIM) if label]
print(labels_2d)
for i in range(nucleus_num):
assert labels_2d[i]==labels[i]
rc = trexio_close(test_file2)
assert rc==0
assert rc==TREXIO_SUCCESS
#==========================================================#