mdbenchmark (conda): MDBenchmark is a tool to squeeze the maximum out of your limited computing resources. It tries to make it as easy as possible to set up systems on varying numbers of nodes and compare their performances to each other. You can also create a plot to get a quick overview of the possible performance (and show of to your friends)!
Keywords: benchmark|cli|computational-chemistry|gromacs|high-performance-computing|molecular-dynamics|namd|python|simulation