更多精彩视频登陆网站

www.koushare.com

图 | Leopold Talirz

题   目：The AiiDA Ecosystem for Computational Materials Science & Tutorial: AiiDA

报告人：Leopold Talirz

单   位：École Polytechnique Fédérale de Lausanne

时   间：2019-09-06

地   点：厦门大学化学化工学院

扫码观看精彩报告视频

报告摘要

AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility. When executing a workflow, AiiDA records the provenance − calculations performed, codes used and data generated − in a directed acyclic graph tailored to provide full reproducibility of any given result. The AiiDA engine relies on a message queue in order to support high-throughput use cases of up to 50k calculations per hour, and the relational database backend enables performant queries on graphs of millions of nodes. AiiDA plugins extend the core python framework in numerous ways, from new workflows and connections to new simulation codes, support for alternative job schedulers, transport protocols or extensions of the AiiDA command line interface. While domain experts may install AiiDA on their own hardware, the AiiDA lab web platform gives novice users access to their personal AiiDA environment in the cloud, where they can run and manage workflows through tailored and lightweight web applications in the browser. The ecosystem is completed by the Materials Cloud dissemination portal (materialscloud.org), where researchers can publish their AiiDA graphs, thus providing access not only to the results of calculations, but to every step along the way. Peers can browse the database interactively, download individual files or the whole database, and start their research right from where the original author left off.

个人简介

Leopold Talirz got his PhD in Hutter group, University of Zurich in 2015. He was rewarded Empa Research Award for Ph.D. thesis and then he got SNF Early Postdoc. Mobility Fellow, Godby group, University of York, England, working on implemented manybody perturbation theory approximations in model code to compare against exact solutions of the Schrödinger equation. Since 2017, he worked as Postdoc in THEOS and LSMO groups, EPF Lausanne, Switzerland. Now he is endeavor to develop the Materials Cloud open science platform and the AiiDA framework for high-throughput calculations and provenance tracking, and adapting them for the study of nanoporous materials. 

会议简介

2019年9月3日-6日，由固体表面物理化学国家重点实验室（厦门大学）、福建省理论与计算化学重点实验室和厦门大学化学化工学院主办的“机器学习-计算化学Workshop”在厦门大学化学化工学院举办。本次Workshop邀请了相关领域的研究者报告领域前沿进展，并设置Hands-on tutorials环节帮助学员们熟悉代码的使用。此次Workshop的举办增进了不同领域研究者的交流，促进了开源共享的观念传递，希望推动大数据技术在计算化学和材料模拟等领域的应用。

●【学术视频】机器学习-计算化学Workshop | Bastiaan J. Braams: Machine learning of equivariant functions inspired by atomistic modelling and three-dimensional image processing

●【学术视频】机器学习-计算化学Workshop | 麻省理工学院谢天：Tutorials for CGCNN and GDyNets

●【学术视频】机器学习-计算化学Workshop | 上海大学欧阳润海研究员：Data-Driven Materials Discovery with the Method SISSO

●【学术视频】第五届全国光孤子学术研讨会 | 佛蒙特大学杨建科教授：Optical PT Symmetry Theory, Applications and Generalizations

●【学术视频】第四届中国能源材料化学研讨会 | 中国科大、中科院大连化物所包信和院士：Journal of Energy Chemistry--with fast rising impact and awareness

●【大学频道】中国科学院大学卡弗里理论科学研究所呈献 | 西安交通大学刘博教授：Chiral orbital magnetism and topological supersolids in ultracold atoms

●【学术视频】ICFSI-17 | 耶拿大学Friedhelm Bechstedt: Validity of Anderson rule for interfaces between 2D semiconductors

●【学术视频】中国化学会第十一届全国有机化学学术会议 | 香港中文大学谢作伟院士：A Toolbox for Controlled Functionalization of Carboranes

●【学术视频】北京量子磁性暑期学校 | 中国科大邓友金教授：Clock Monte Carlo Methods & Lifted Worm Algorithms

●【学术视频】中国化学会第四届中国能源材料化学研讨会 | 南开大学周震教授：钠离子电池和混合电容器的研究进展

END

扫描二维码，关注微信公众号