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