AMEP: The active matter evaluation package for Python']Python

被引:0
|
作者
Hecht, Lukas [1 ]
Dormann, Kay-Robert [1 ]
Spanheimer, Kai Luca [1 ]
Ebrahimi, Mahdieh [1 ]
Cordts, Malte [1 ]
Mandal, Suvendu [1 ]
Mukhopadhyay, Aritra K. [1 ]
Liebchen, Benno [1 ]
机构
[1] Tech Univ Darmstadt, Inst Condensed Matter Phys, Dept Phys, Hochschulstr 8, D-64289 Darmstadt, Germany
关键词
INDUCED PHASE-SEPARATION; COMPUTER-SIMULATIONS; BROWNIAN PARTICLES; FRACTAL DIMENSION; ROOM-TEMPERATURE; DYNAMICS; BEHAVIOR; FLOCKS; EFFICIENT; SCHOOLS;
D O I
10.1016/j.cpc.2024.109483
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
The Active Matter Evaluation Package ( AMEP ) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and visualizing a broad variety of observables that are relevant to active matter systems. Examples range from the mean-square displacement and the structure factor to cluster-size distributions, binder cumulants, and growth exponents. AMEP is written in pure Python and is based on powerful libraries such as NumPy, SciPy, Matplotlib, and scikit-image. Computationally expensive methods are parallelized and optimized to run efficiently on workstations, laptops, and high-performance computing architectures, and an HDF5-based data format is used in the backend to store and handle simulation data as well as analysis results. AMEP provides the first comprehensive framework for analyzing simulation results of both particle-based and continuum simulations (as well as experimental data) of active matter systems. In particular, AMEP also allows it to analyze simulations that combine particle-based and continuum techniques such as used to study the motion of bacteria in chemical fields or for modeling particle motion in a flow field for example. Program summary Program Title: Active Matter Evaluation Package ( AMEP ) CPC Library link to program files: https://doi.org/10.17632/zc7pn23g5r.1 Developer's repository link: https://github.com/amepproject/amep Licensing provisions: GPLv3 Programming language: Python Supplementary material: The supplementary material includes Movies S1-S3. Nature of problem: To date, no comprehensive package for analyzing data from simulations of active matter systems is available. Thus, most research groups in the fields of soft and active matter physics use in-house code to analyze their simulations, which means that often a significant part of the time that is available to students and advanced researchers for performing research projects is spent with the development of data-analysis and visualization software, at the expense of their research time budget. In practice, students (and advanced researchers) might sometimes even be forced to limit their data analysis to a few observables. The availability of a unified framework to rapidly determine a broad variety of key observables that are frequently used to analyze the structure and dynamics of active matter systems from raw particle-based or continuum-based simulation data would therefore be highly beneficial for the research field. Solution method: AMEP provides the first unified framework for analyzing both particle-based and continuum simulation data. It performs a huge variety of analysis for both data types and uses a unified HDF5-based data format for efficient data handling. Since AMEP is written purely in Python and uses powerful libraries such as NumPy, SciPy, Matplotlib, and scikit-image commonly used in computational physics, understanding, modifying, and building up on the provided framework is comparatively easy. Compared to other analysis libraries, the huge variety of analysis methods combined with the possibility to handle common data types used in soft-matter physics and in the active matter community in particular, enables the analysis of a much broader class of simulation data. This includes not only classical molecular-dynamics or Brownian-dynamics simulations but also any kind of numerical solutions of partial differential equations. Additional comments including restrictions and unusual features: This paper serves as the definitive reference for AMEP. The source code and the documentation are available online at https://github.com/amepproject/amep and https://amepproject.de, respectively. AMEP may be installed via pip install amep or via conda install conda-forge::amep.
引用
收藏
页数:21
相关论文
共 50 条
  • [1] PYTHON']PYTHON package for dark matter scattering in dielectric targets
    Knapen, Simon
    Kozaczuk, Jonathan
    Lin, Tongyan
    PHYSICAL REVIEW D, 2022, 105 (01)
  • [2] PyPhotonics: A python']python package for the evaluation of luminescence properties of defects
    Tawfik, Sherif Abdulkader
    Russo, Salvy P.
    COMPUTER PHYSICS COMMUNICATIONS, 2022, 273
  • [3] SurvLIMEpy: A Python']Python package implementing SurvLIME
    Pachon-Garcia, Cristian
    Hernandez-Perez, Carlos
    Delicado, Pedro
    Vilaplana, Veronica
    EXPERT SYSTEMS WITH APPLICATIONS, 2024, 237
  • [5] A Python']Python package for particle physics analyses
    Bevan, Adrian
    Charman, Thomas
    Hays, Jonathan
    23RD INTERNATIONAL CONFERENCE ON COMPUTING IN HIGH ENERGY AND NUCLEAR PHYSICS (CHEP 2018), 2019, 214
  • [6] tension: A Python']Python package for FORCE learning
    Liu, Lu Bin
    Losonczy, Attila
    Liao, Zhenrui
    PLOS COMPUTATIONAL BIOLOGY, 2022, 18 (12)
  • [7] danRerLib: a Python']Python package for zebrafish transcriptomics
    Schwartz, Ashley, V
    Sant, Karilyn E.
    George, Uduak Z.
    BIOINFORMATICS ADVANCES, 2024, 4 (01):
  • [8] MGtoolkit: A python']python package for implementing metagraphs
    Ranathunga, D.
    Nguyen, H.
    Roughan, M.
    SOFTWAREX, 2017, 6 : 91 - 93
  • [9] litstudy: A Python']Python package for literature reviews
    Heldens, Stijn
    Sclocco, Alessio
    Dreuning, Henk
    van Werkhoven, Ben
    Hijma, Pieter
    Maassen, Jason
    van Nieuwpoort, Rob V.
    SOFTWAREX, 2022, 20
  • [10] MeDIL: A Python']Python Package for Causal Modelling
    Markham, Alex
    Chivukula, Aditya
    Grosse-Wentrup, Moritz
    INTERNATIONAL CONFERENCE ON PROBABILISTIC GRAPHICAL MODELS, VOL 138, 2020, 138 : 621 - 624