diff --git a/src/test.py b/src/test.py index ac7ae40..83ea513 100644 --- a/src/test.py +++ b/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 #==========================================================#