replace some integers with TREXIO-native constants

src/test.py

@@ -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
 
 #==========================================================#