Re-implement open source solvers - Githubissues

ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.

MIT License

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Re-implement open source solvers #363

Closed blake-riley closed 12 months ago

blake-riley commented 1 year ago

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Description of the Change

Fixes #361 .

Release Notes

Reimplemented open-source solvers (osqp, miosqp)
- Only the installed solvers will be listed in qfit_protein --help
- The user can override the default-selected solver (e.g --qp-solver=CVXOPTSolver --miqp-solver=MIOSQPSolver)
(dev) Refactored solvers.py

blake-riley commented 1 year ago

Yeah, we're failing tests.

A few things to work on:

358 changed the default python to 3.9, and numpy to 1.22 in the README. This is not what we test against.

I've bumped numpy to 1.22 here... it seems it's not compatible with py3.7?
test_solvers.py definitely needs to be updated. The refactoring in this PR (to the best of my ability) makes solvers an implementations of an interface (ABC). Whatever logic I had around ImportError in the existing implementation, it's very different now.

blake-riley commented 1 year ago

Awesome. We're passing now. Some better unit tests in here too.