Update documentation and clean up repo

wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

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Update documentation and clean up repo #80

Closed saratk1 closed 1 year ago

saratk1 commented 1 year ago

Description

This PR intends to update some parts of the code, the documentation, adjust nomenclature and remove old code.

Todos

[x] change QML to NNP
[x] update documentation
[x] update equilibrium sampling and endstate correction scripts
[x] update Protocol and Results class
[x] integrate changes of SMCProtocol
[x] update tests
[x] remove old torsion plot code

Status

[x] Ready to go

codecov-commenter commented 1 year ago

Codecov Report

Merging #80 (0e3aec7) into main (0638890) will increase coverage by 9.39%. The diff coverage is 71.22%.

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Additional details and impacted files