All of the students, postdocs, and professors in the QCdevs team wish to rewrite the old library (PyCI) to achieve:
- support for arbitrary symmetry (not use 2 fold up/down)
- parallelized, preferably with GPU
- in particular, with CUDA platform and interfaces
First steps:
- figure out the code structure
- annotated classes and functions reference under construction here
project structure
- python package with bindings to C++ core made with pybind11
- C++ code allow for lightning fast execution of underlying heavy math
utilizing the following libraries:
In the new version, the following libraries can also be utilized: