gRASPA pybind: pybind extension for gRASPA (test)

• enjoy (?) gRASPA and GPU backend while on python and Jupyter Notebook!

Advantages

• Access: Get access to gRASPA's internal variables
• Control: See what happens during an MC move
• Create: Create your own MC moves with python code and packaged MC move parts

How to use

0. Install pybind11 via pip install pybind11
   • check pybind installation for more information!
1. download gRASPA_pybind and Zhaoli2042/gRASPA_fork or snurr-group/gRASPA
2. copy the files in gRASPA's src_clean to gRASPA_pybind's pybind_src
3. Compile using ./BIND_NVC_COMPILE
   • If successful, you can see a shared library file (gRASPA.so) being generated
4. Copy gRASPA.so file to the JUPYTER_NOTEBOOKS folder
5. Run jupyter notebook and open one of the example notebooks!
   • :memo: NOTE: you need to install jupyter notebook to run these examples!
   • check jupyter notebook installation

:memo: NOTE

• the pybind extension is under rapid-development. New features and bug-fixes will be available soon!
• Please submit questions/bug of the extension via Issues
• Or contact me (Zhao Li) via zhaoli2023@u.northwestern.edu or zhaoli2042@gmail.com