add test of basic I/O for Python

src/test.py

@@ -0,0 +1,110 @@
+import os
+import shutil
+
+from pytrexio import *
+
+#=========================================================#
+#======== SETUP THE BACK END AND OUTPUT FILE NAME ========#
+#=========================================================#
+
+# 0: TREXIO_HDF5 ; 1: TREXIO_TEXT
+TEST_TREXIO_BACKEND = 1 
+OUTPUT_FILENAME_TEXT = 'test_py_swig.dir'
+OUTPUT_FILENAME_HDF5 = 'test_py_swig.h5'
+
+
+if TEST_TREXIO_BACKEND == 0:
+    output_filename = OUTPUT_FILENAME_HDF5
+elif TEST_TREXIO_BACKEND == 1:
+    output_filename = OUTPUT_FILENAME_TEXT
+else:
+    raise ValueError ('Specify one of the supported back end as TEST_TREXIO_BACKEND')
+
+
+try:
+    if TEST_TREXIO_BACKEND == 0:
+        os.remove(output_filename)
+    if TEST_TREXIO_BACKEND == 1:
+        shutil.rmtree(output_filename)
+except:
+    print (f'Test file {OUTPUT_FILENAME} does not exist')
+
+#=========================================================#
+#============ WRITE THE DATA IN THE TEST FILE ============#
+#=========================================================#
+
+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
+
+charges = doubleArray(nucleus_num)
+for i in range(nucleus_num):
+    if i < nucleus_num/2:
+        charges[i] = 6.
+    else:
+        charges[i] = 1.
+
+rc = trexio_write_nucleus_charge(test_file, charges)
+assert rc==0
+
+point_group = 'B3U'
+
+rc = trexio_write_nucleus_point_group(test_file, point_group, 10)
+assert rc==0
+
+labels = [
+        'C',
+        'C',
+        'C',
+        'C',
+        'C',
+        'C',
+        'H',
+        'H',
+        'H',
+        'H',
+        'H',
+        'H']
+
+rc = trexio_write_nucleus_label(test_file, labels, 10)
+assert rc==0
+
+rc = trexio_close(test_file)
+assert rc==0
+
+#==========================================================#
+#============ READ THE DATA FROM THE TEST FILE ============#
+#==========================================================#
+
+test_file2 = trexio_open(output_filename, 'r', TEST_TREXIO_BACKEND)
+
+result = trexio_read_nucleus_num(test_file2)
+assert result[0]==0
+assert result[1]==nucleus_num
+#print(result)
+
+charges2 = doubleArray(nucleus_num)
+for i in range(nucleus_num):
+    charges2[i] = -1.
+
+rc = trexio_read_nucleus_charge(test_file2, charges2)
+assert rc==0
+for i in range(nucleus_num):
+    assert charges2[i]==charges[i]
+
+labels2 = ['' for i in range(nucleus_num)]
+print(labels2)
+rc = trexio_read_nucleus_label(test_file2, labels2, 10)
+print(labels2)
+assert rc==0
+for i in range(nucleus_num):
+    assert labels2[i]==labels[i]
+
+rc = trexio_close(test_file2)
+assert rc==0
+
+#==========================================================#
+