CalcUS: An Open-Source Quantum Chemistry Web Platform

Abstract

Computational chemistry is an increasingly active field due to the improvement of computing resources and theoretical tools. However, its use remains usually limited to technically inclined users due to the technical challenges of preparing, launching, and analyzing calculations. In this context, we have developed CalcUS, an open-source platform to streamline quantum chemistry studies. Its objective is to democratize access to computational chemistry by providing a user-friendly web interface to simplify running and analyzing quantum mechanical calculations. It is freely available, expandable, and customizable. It promotes connectivity to multiple software packages and algorithms, thus providing state-of-the-art techniques to all practitioners. We propose CalcUS as a standalone tool and infrastructure to support other open-source packages.

Exploratory data science on supercomputers for quantum mechanical calculations

“…There is significant interest in creating high level interfaces to existing QM codes, including the use of Graphical User Interfaces (GUI) and high level programming languages [34]. Web based interfaces also promise to offer easy access and ease of use (see, for example, CalcUS [35] and the references therein). The focus of our developments is to empower capable programmers to be able to better exploit QM codes as building blocks, as opposed to simplifying access for novices (as a GUI would).…”

Digichem: Computational Chemistry For Everyone

“…Alternatively, or in addition, researchers can use an existing code or product.. As examples, CalcUS, 37 WebMO, 38 ChemCompute 39 and MolCalc 40 are all web-based, calculation submission platforms. They provide tools to draw and/or upload molecular structures, chose calculation options, and submit a calculation to a number of backend computational chemistry programs.…”

“…It does not require any firewall ports to be opened, except for SSH port 21, which is already required to provide access to the cluster, in contrast to web-server designs. 37,38,40 The currently supported sub-modules are: digichem submit, for calculation submission; digichem convert, for managing input data types, digichem result, for parsing and analysing completed calculation results; digichem report, for generating portable document format (PDF) reports of completed results; digichem image, for generating graphical data from completed calculations; and digichem database, for managing historical calculation data. These are described in more detail below.…”

Integrating Computational Chemistry into Secondary School Lessons

“…To sum it up, even courses with no primary focus on quantum chemistry, such as organic chemistry or chemical engineering, can benefit from easily accessible computational methods and resources, ,− such as the WebMO app, CalcUS platform, or a comprehensible eChem guidebook . Implementation of the CC approach can tackle common misconceptions the students may have about molecular shapes and orbitals …”