Pradip Si's starred repositories
ProgrammingProjects
C++ Programming Tutorial in Chemistry
comp-chem-website
A Jekyll website for the research guides--UNIX, AMBER, Analysis, and R.
basic_simulation_training
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
quantum_package
Set of quantum chemistry programs and libraries
xbond-jupyter
A simple model for halogen bonds Jupyter notebook
software-development
A primer on software development best practices for computational chemistry
python_scripting_cms
Python Data and Scripting course for computational chemists