This is an input file writer conducting molecular dynamics and Monte Carlo simulations in CP2K. For more information please visit https://cssi-cp2k.readthedocs.io/en/latest/index.html.
ramanishsingh/mosdef_cp2k_writer
Python interface and simulation control engine that will enable scripted control and better documentation of CP2K simulations in accord with the goals of the CSSI MoSDeF project.
Python