TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2025-01-03 18:16:22 +01:00
Code Issues Projects Releases Wiki Activity

create python directory and add TODO objectives

Browse Source
This commit is contained in:
q-posev 2021-08-04 10:18:36 +03:00
parent 621f4bc8b1
commit 6ce91a6669
6 changed files with 20 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

0
MANIFEST.in → python/MANIFEST.in
View File

0
pyproject.toml → python/pyproject.toml
View File

0
setup.cfg → python/setup.cfg
View File

0
setup.py → python/setup.py
View File

4
test-pypi-release-pytrexio.sh → python/test-pypi-release-pytrexio.sh
View File

@ -16,6 +16,8 @@ python3 -m pip install dist/pytrexio-0.1-cp38-cp38-linux_x86_64.whl
# when uploading the wheel instead of the tar.gz file to testpypi # 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 # 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 rm -rf build dist pytrexio.egg-info

19
src/test.py → python/test.py
View File

@ -4,6 +4,15 @@ import shutil
from pytrexio import * 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 ========# #======== 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) 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) result = trexio_read_nucleus_num(test_file2)
assert result[0]==0 assert result[0]==TREXIO_SUCCESS
assert result[1]==nucleus_num assert result[1]==nucleus_num
#print(result) #print(result)
charges2 = doubleArray(nucleus_num) charges2 = doubleArray(nucleus_num)
for i in range(nucleus_num): print(charges2[3])
charges2[i] = -1. #for i in range(nucleus_num):
# charges2[i] = -1.
rc = trexio_read_nucleus_charge(test_file2, charges2) rc = trexio_read_nucleus_charge(test_file2, charges2)
assert rc==TREXIO_SUCCESS assert rc==TREXIO_SUCCESS