create python directory and add TODO objectives

python/test-pypi-release-pytrexio.sh

@@ -15,7 +15,9 @@ python3 -m pip install dist/pytrexio-0.1-cp38-cp38-linux_x86_64.whl
 #      Binary wheel 'pytrexio-0.1-cp38-cp38-linux_x86_64.whl' has an unsupported platform tag 'linux_x86_64'.
 # when uploading the wheel instead of the tar.gz file to testpypi
 # This is a well-known issue, see https://stackoverflow.com/questions/59451069/binary-wheel-cant-be-uploaded-on-pypi-using-twine
- 
-python3 -m twine upload --repository testpypi dist/pytrexio-0.1.tar.gz
+
+# TODO: see how SQLite does things since it-s similar to out problem in a way that the have src/ directory with C source and header files and they have master setup.py script to compile and ship it
+
+#python3 -m twine upload --repository testpypi dist/pytrexio-0.1.tar.gz
 
 rm -rf build dist pytrexio.egg-info

python/test.py

@@ -4,6 +4,15 @@ import shutil
 
 from pytrexio import *
 
+# TODO: make a user-friendly more pythonic API that will have to be autogenerated
+# add Exception handling 
+# check of dimensions and call to safe API 
+# conversion to and from numpy arrays
+
+# automatically download (hopefully the latest version) numpy.i using 
+#   wget https://raw.githubusercontent.com/numpy/numpy/main/tools/swig/numpy.i
+# but also keep the original copy in case if wget fails
+
 #=========================================================#
 #======== SETUP THE BACK END AND OUTPUT FILE NAME ========#
 #=========================================================#
@@ -82,14 +91,18 @@ assert rc==TREXIO_SUCCESS
 
 test_file2 = trexio_open(output_filename, 'r', TEST_TREXIO_BACKEND)
 
+# TODO: think about adding exception handling if rc != TREXIO_SUCCESS throw an exception but do not return the code itself and then there is less arguments
+# TODO: maybe also for the write
+
 result = trexio_read_nucleus_num(test_file2)
-assert result[0]==0
+assert result[0]==TREXIO_SUCCESS
 assert result[1]==nucleus_num
 #print(result)
 
 charges2 = doubleArray(nucleus_num)
-for i in range(nucleus_num):
-    charges2[i] = -1.
+print(charges2[3])
+#for i in range(nucleus_num):
+#    charges2[i] = -1.
 
 rc = trexio_read_nucleus_charge(test_file2, charges2)
 assert rc==TREXIO_SUCCESS