Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications

被引：5

作者：

Story, S. M. ^{[1
]}

Vila, F. D. ^{[1
,2
]}

Kas, J. J. ^{[1
,2
]}

Raniga, K. B. ^{[3
]}

Pemmaraju, C. D. ^{[2
]}

Rehr, J. J. ^{[1
,2
]}

机构：

[1] Univ Washington, Dept Phys, Seattle, WA 98195 USA

[2] SLAC, Natl Accelerator Lab, Theory Inst Mat & Energy Spectroscopies, Menlo Pk, CA 94025 USA

[3] Stanford Univ, Sch Humanities & Sci, Stanford, CA 94305 USA

来源：

JOURNAL OF SYNCHROTRON RADIATION | 2019年 / 26卷

关键词：

Corvus; workflow manager; spectroscopy; materials science; property-driven; X-RAY SPECTROSCOPY; THERMAL-EXPANSION; SPECTRA; COPPER;

D O I：

10.1107/S1600577519007495

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

Corvus, a Python-based package designed for managing workflows of physical simulations that utilize multiple scientific software packages, is presented. Corvus can be run as an executable script with an input file and automatically generated or custom workflows, or interactively, in order to build custom workflows with a set of Corvus-specific tools. Several prototypical examples are presented that link density functional, vibrational and X-ray spectroscopy software packages and are of interest to the synchrotron community. These examples highlight the simplification of complex spectroscopy calculations that were previously limited to expert users, and demonstrate the flexibility of the Corvus infrastructure to tackle more general problems in other research areas.

引用

页码：1694 / 1704

页数：11

共 38 条

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