PyModPDE: A python software for modified equation analysis
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DOI: 10.1016/j.softx.2020.100541
Abstract: Abstract The modified equation is a useful tool in the analysis of numerical methods for partial differential equations (PDEs). It gives insight into the stability, diffusion, and dispersion properties of a given numerical scheme. Its… read more here.
Keywords: pymodpde python; modified equation; analysis; python software ... See more keywords
PCAfold: Python software to generate, analyze and improve PCA-derived low-dimensional manifolds
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DOI: 10.1016/j.softx.2020.100630
Abstract: Abstract Many scientific disciplines rely on dimensionality reduction techniques for computationally less expensive handling of multivariate data sets. In particular, Principal Component Analysis (PCA) is a popular method that can be used to discover the… read more here.
Keywords: pcafold python; low dimensional; dimensional manifolds; python software ... See more keywords
py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00911
Abstract: py-MCMD, an open-source Python software, provides a robust workflow layer that manages communication of relevant system information between the simulation engines NAMD and GOMC and generates coherent thermodynamic properties and trajectories for analysis. To validate… read more here.
Keywords: monte carlo; python software; molecular dynamics; monte ... See more keywords
QUANTAS: a Python software for the analysis of thermodynamics and elastic behavior of solids from ab initio quantum mechanical simulations and experimental data
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Applied Crystallography"
DOI: 10.1107/s1600576722000085
Abstract: This paper presents QUANTAS, an open-source Python-based software aimed at providing a fast, flexible and easy-to-use framework to calculate the thermodynamics and elastic properties of crystalline solids. QUANTAS could be of use for researchers involved… read more here.
Keywords: software analysis; quantas python; python software; thermodynamics ... See more keywords