DFT; Electronic structure; Post-processing; Density-functional theory calculations; Density-functional-theory; Electronic.structure; Material science; materials science
Abstract :
[en] This paper presents a comprehensive update to PyProcar, a versatile Python package for analyzing and visualizing density functional theory (DFT) calculations in materials science. The latest version introduces a modularized codebase, a centralized example data repository, and a robust testing framework, offering a more reliable, maintainable, and scalable platform. Expanded support for various DFT codes broadens its applicability across research environments. Enhanced documentation and an example gallery make the package more accessible to new and experienced users. Incorporating advanced features such as band unfolding, noncollinear calculations, and derivative calculations of band energies enriches its analytic capabilities, providing deeper insights into electronic and structural properties. The package also incorporates PyPoscar, a specialized toolkit for manipulating POSCAR files, broadening its utility in computational materials science. These advancements solidify PyProcar's position as a comprehensive and highly adaptable tool, effectively serving the evolving needs of the materials science community. New version program summary: Program title: PyProcar CPC Library link to program files: https://doi.org/10.17632/d4rrfy3dy4.2 Developer's repository link: https://github.com/romerogroup/pyprocar Licensing provisions: GPLv3 Programming language: Python Supplementary material: Pyprocar-Supplementary Information Journal reference of previous version: Comput. Phys. Commun. 251 (2020) 107080, https://doi.org/10.1016/j.cpc.2019.107080 Does the new version supersede the previous version?: Yes Reasons for the new version: Changes in the directory structure, the addition of new features, enhancement of the manual and user documentation, and generation of interfaces with other electronic structure packages. Summary of revisions: These updates enhance its capabilities and ensure developers' and users' maintainability, reliability, and ease of use. Nature of problem: To automate, simplify, and serialize the analysis of band structure and Fermi surface, especially for high throughput calculations. Solution method: Implement a Python library able to handle, combine, parse, extract, plot, and even repair data from density functional calculations from diverse electronic structure packages. PyProcar uses color maps on the band structures or Fermi surfaces to give a simple representation of the relevant characteristics of the electronic structure. Additional comments including restrictions and unusual features: PyProcar can produce high-quality figures of band structures and Fermi surfaces (2D and 3D), projection of atomic orbitals, atoms, and/or spin components.
Research Center/Unit :
Q-MAT - Quantum Materials - ULiège
Disciplines :
Physics
Author, co-author :
Lang, Logan ; Department of Physics and Astronomy, West Virginia University, Morgantown, United States
Tavadze, Pedram; Department of Physics and Astronomy, West Virginia University, Morgantown, United States
Tellez, Andres; Department of Physics and Astronomy, West Virginia University, Morgantown, United States
Bousquet, Eric ; Université de Liège - ULiège > Département de physique
He, Xu ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Muñoz, Francisco; Departamento de Física & CEDENNA, Facultad de Ciencias, Universidad de Chile, Santiago, Chile
Vasquez, Nicolas; Departamento de Física & CEDENNA, Facultad de Ciencias, Universidad de Chile, Santiago, Chile
Herath, Uthpala; Department of Mechanical Engineering and Materials Science, Duke University, Durham, United States
Romero, Aldo ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; Department of Physics and Astronomy, West Virginia University, Morgantown, United States
Language :
English
Title :
Expanding PyProcar for new features, maintainability, and reliability
Publication date :
April 2024
Journal title :
Computer Physics Communications
ISSN :
0010-4655
eISSN :
1879-2944
Publisher :
Elsevier
Volume :
297
Pages :
109063
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
FWB - Fédération Wallonie-Bruxelles FWO - Fonds Wetenschappelijk Onderzoek Vlaanderen Waalse Gewest F.R.S.-FNRS - Fonds de la Recherche Scientifique NSF - National Science Foundation CONICYT - Comisión Nacional de Investigación Científica y Tecnológica DOE - United States. Department of Energy FONDECYT - Chile Fondo Nacional de Desarrollo Científico y Tecnológico
Funding text :
This was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under Award DE-SC0021375 . This work used Bridges2 and Expanse at the Pittsburgh Supercomputer and the San Diego Supercomputer Center through allocation DMR140031 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which National Science Foundation supports grants 2138259 , 2138286 , 2138307 , 2137603 , and 2138296 . Some of the computational resources were provided by the WVU Research Computing Dolly Sods HPC cluster, which is funded in part by NSF OAC-2117575 . E.B. and X.H. acknowledge the FNRS and the Excellence of Science program (EOS “ShapeME”, No. 40007525 ) funded by the FWO and F.R.S.-FNRS (theory and algorithm development) and the CECI supercomputer facilities funded by the F.R.S-FNRS (Grant No. 2.5020.1 ) and the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545 ). This work was also partially supported by Fondecyt Grants No. 1231487 and 1220715 , by the Center for the Development of Nanoscience and Nanotechnology CEDENNA AFB220001 , from Conicyt PIA/Anillo ACT192023 and by the supercomputing infrastructure of the NLHPC ( ECM-02 ).
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