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We introduce a Python framework designed to automate the most common tasks associated with the extraction and upscaling of the statistics of single-impact crater functions to inform coefficients of continuum equations describing surface morphology evolution. Designed with ease-of-use in mind, the framework allows users to extract meaningful statistical estimates with very short Python programs. Wrappers to interface with specific simulation packages, routines for statistical extraction of output, and fitting and differentiation libraries are all hidden behind simple, high-level user-facing functions. In addition, the framework is extensible, allowing advanced users to specify the collection of specialized statistics or the creation of customized plots. The framework is hosted on the BitBucket service under an open-source license, with the aim of helping non-specialists easily extract preliminary estimates of relevant crater function results associated with a particular experimental system.
We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several materials s
Computational physics problems often have a common set of aspects to them that any particular numerical code will have to address. Because these aspects are common to many problems, having a framework already designed and ready to use will not only s
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these deve
There are numerous approaches to building analysis applications across the high-energy physics community. Among them are Python-based, or at least Python-driven, analysis workflows. We aim to ease the adoption of a Python-based analysis toolkit by ma
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or more propert