QM module refactoring - Githubissues

ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling

https://enzyhtp-doc.readthedocs.io

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QM module refactoring #152

Closed shaoqx closed 5 months ago

shaoqx commented 6 months ago

finalized design of QM module and Science APIs
single_point
A series of classes for QM (ElectronicStructure, LevelofTheory)
GaussianInterface support for SPE engine
StrutureRegion redesign
Capping redesign
structure/structure_operation/charge for all atomic charge calculation

NOTE:

I will still update to this branch for bug fix from unit tests (single_point()) hold back by the ACCRE problem
I will also fix the problems these changes caused in XTBInterface and other RCD related workflows.

shaoqx commented 5 months ago

Thanks for the review! All comments are resolved!