`setup.py`, test workflows - Githubissues

BoothGroup / Vayesta

A Python package for wave function-based quantum embedding

Apache License 2.0

33 stars 8 forks source link

`setup.py`, test workflows #22

Closed obackhouse closed 2 years ago

obackhouse commented 2 years ago

There is still plenty to do but I will merge this shortly because what is done so far is important now the repo is public:

Adds setup.py to install the package
Adds workflow to trigger tests on push and PRs on ubuntu platforms for python 3.7 through 3.10
Updates README.md with installation instructions
Updates CMakeLists.txt

Still needed:

Add workflow to publish to PyPi: need to handle issue with PySCF's non-packaged dependency
Fix workflows for MacOS: still having trouble with compilation on clang
Enable linting: needs #19 to be addressed
Upload to codecov