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Python is a particularly appealing language to carry out data analysis, owing in part to its user-friendly character as well as its access to well maintained and powerful libraries like NumPy and SciPy. Still, for the purpose of analyzing…
The MIRS software for the modeling of ro-vibrational spectra of polyatomic molecules was considerably extended and improved. The original version (Nikitin, et al. JQSRT, 2003, pp. 239--249) was especially designed for separate or…
We present a computationally efficient multiscale method for preparing equilibrated, isotropic long chain model polymer melts. As an application we generate Kremer-Grest melts of $1000$ chains with $200$ entanglements and $25000$-$2000$…
Tipping elements occur in various systems such as in socio-economics, ecology and the climate system. In many cases, the individual tipping elements are not independent from each other, but they interact across scales in time and space. To…
This paper extends a field-theoretical dynamical networking formalism for mesoscopic polymer dynamics to explicitly include dedicated cross-linker particles. Cross-linkers are represented within a Martin-Siggia-Rose generating functional…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
This paper discusses the design and implementation of a Python-based toolset to aid in assessing the response of the UK's Advanced Gas Reactor nuclear power stations to earthquakes. The seismic analyses themselves are carried out with a…
Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present…
This article presents an open-source Python package for simulating micro-thermoelectric generators, based on the work by D. Beretta et al. (Sustainable Energy Fuels, 2017). Featuring a user-friendly graphical user interface and robust…
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an extended phase space. Standard PIMD simulations are…
The (py)LIon package is a set of tools to simulate the classical trajectories of ensembles of ions in electrodynamic traps. Molecular dynamics simulations are performed using LAMMPS, an efficient and feature-rich program. (py)LIon has been…
Tensor product state (TPS) based methods are powerful tools to efficiently simulate quantum many-body systems in and out of equilibrium. In particular, the one-dimensional matrix-product (MPS) formalism is by now an established tool in…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
Finite-temperature magnetism gives rise to many phenomena in alloy materials, such as magnetic phase transformations, short or medium range order in magnetic alloys, spin waves, critical phenomena, and the magnetocaloric effect. Lattice…
We present Monte Carlo simulations of the formation and structure of polysilane, hybrid polysilane/polysilyne and polysilyne networks. The simulation technique allows for the investigation of large networks, containing up to 1000 silicon…
partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…
In this paper, we present a new Python library called mPyPl, which is intended to simplify complex data processing tasks using functional approach. This library defines operations on lazy data streams of named dictionaries represented as…
The recomputability and reproducibility of results from scientific software requires access to both the source code and all associated input and output data. However, the full collection of these resources often does not accompany the key…
A Python package for post-processing of plane two-dimensional data from computational fluid dynamics simulations is presented. The package, called turbulucid, provides means for scripted, reproducible analysis of large simulation campaigns…
cityseer-api is a Python package consisting of computational tools for fine-grained street-network and land-use analysis, helpful in assessing the morphological precursors to vibrant neighbourhoods. It is underpinned by network-based…