(683d) Lancelot - an Open-Source Codebase for Simplified Computational Chemistry

Computational chemistry research is a vital tool for the study of atomic and molecular reactions and mechanisms. Unfortunately, many tedious tasks exist in the day-to-day lives of computationalists, such as parsing common file formats, interfacing with software, and automating job submissions to queueing systems on servers. Lancelot is a code base, developed at Cornell to improve work flow by removing these, and other, simple tasks. Written in python, with extensive documentation, it is quick to pick up and install. Hooks are written to allow for automated Molecular Dynamics simulations (using LAMMPs) and Density Functional Theory simulations (using Orca and Gaussian09). Further, it includes an extensible Nudged Elastic Band package that interfaces with Orca and Gaussian09 by default, allowing for the capture of Minimum Energy Pathways (MEPs). This method is written in an object-oriented approach, so as to allow for an extension to any software. Finally, Lancelot also incorporates some automated post-processing of DFT simulations using the Visual Molecular Dynamics (VMD) software, developed at UIUC. Lancelot is available online for any interested users, and is currently licensed under the CC-BY-NC 3.0 license.