News

October 2016

The new version of WEST (version 2.0.0) features the addition of tools for post-processing electronic structure properties computed with WEST. The WESTpy project aims at collecting a set of Python scripts that facilitate data visualization and extraction from WEST output files. It is possible to get the latest snapshot of WEST via anonymous access to the WEST subversion repository, or through direct download of the source files.



September 2016

The WEST development team participated in the Intel Xeon Phi User Group 2016 Annual US meeting (IXPUG2016). In ​this ​workshop, experts from around the world meet at Argonne National Laboratory, share experiences with Xeon Phi-based systems, and learn how to optimize software for manycore machines.



August 2016

The WEST development team participated in the ALCF Theta ESP Hands-On Workshop. In ​this ​workshop, ​developers ​from ​the ​ALCF's Theta ​Early ​Science ​Program ​(ESP) ​projects get ​access ​to ​the ​new ​Theta ​supercomputer ​to ​work ​on ​porting, ​benchmarking, ​and ​optimizing ​ their ​applications. ​The event includes ​two ​half-days ​of ​instruction ​from ​Intel ​and ​Cray ​on ​their ​development ​and ​systems ​software.



July 2016

The WEST development team participated in the Argonne Training Program on Extreme-Scale Computing (ATPESC) which provides intensive, two-week training on the key skills, approaches, and tools to design, implement, and execute computational science and engineering applications on current high-end computing systems and the leadership-class computing systems of the future.



June 2016

The WEST Data Collections are live. They provide open web-based access to electronic structure properties computed with WEST. Explore the GW100 and the GW-SOC81 sets.



May 2016

With a computational project based on the cutting-edge scientific softwares -- including WEST -- Marco Govoni, Alex Gaiduk, and Hosung Seo received a 2016 ASCR Leadership Computing Challenge (ALCC) award obtaining 53.7 Millions hours on MIRA at ANL.



WEST has been successfully compiled on the 2nd Generation Intel® Xeon Phi™ processor, code-named Knights Landing (KNL) and work is currently underway with ALCF staff to optimize it’s performance in a Theta ESP project.



The WEST development team participated in the workshop about Data, Databases & Discovery, organized by the Center for Hierarchical Materials Design (ChiMaD), held in Evanston (IL).



April 2016

Our paper Photoelectron spectra of aqueous solutions from first principles, by Alex P. Gaiduk, Marco Govoni, Robert Seidel, Jonathan Skone, Bernd Winter, and Giulia Galli was published in the Journal of the American Chemical Society (2016) (link).



New release: WEST includes option to obtain optical coefficients of solids and molecules, including local field effects.



WEST is featured in the 2015 Annual Report of the University of Chicago's Institute for Molecular Engineering.



March 2016

WEST invited talk at the APS-March Meeting 2016, session B23.1.



February 2016

Our paper Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies, by Hosung Seo, Marco Govoni, and Giulia Galli published in Scientific Reports 6, 20803 (2016) was highlighted by NERSC, Sciencedaily, BLCS.



October 2015

With the contribution entitled "WEST: Novel Scalable Software for Materials by Design" Marco Govoni received the award for scalable code at the 2015 Mind the Bytes, organized by the University of Chicago's Research Computing Center (pictured with H. Birali Runesha -- photo by RCC).



September 2015

MICCoM (Midwest Integrated Center for Computational Materials) is one the three Computational Materials Sciences centers funded by DOE. MICCoM is established at Argonne National Lab and is led by Prof. Giulia Galli. MICCoM's mission is to develop open-source advanced software tools to help the scientific community model, simulate and predict the fundamental properties and behavior of nanoscale and mesoscale materials for energy conversion technologies — including metastable materials assembled far from equilibrium conditions. WEST and Qbox are the softwares for quantum simulations involved in the center. [DOE announcement]
Press releases by ANL, UChicago, and IME.



August 2015

The Argonne Leadership Computing Facility (ALCF), a DOE Office of Science User Facility, has selected the project “First-Principles Simulations of Functional Materials for Energy Conversion” as one of the six projects for its Theta Early Science Program (ESP), a collaborative effort designed to help prepare scientific applications for the architecture and scale of the new supercomputer. The proposal – led by Giulia Galli (U.Chicago & ANL), with co-PIs Marco Govoni (ANL) and Francois Gygi (UCD) – will combine ab initio molecular dynamics (Qbox code) and post-density functional theory methods (WEST code) to optimize properties of nanostructured materials for use in solar and thermal energy conversion devices at an unprecedented level of accuracy. The ultimate goal is to provide a truly predictive tool for device performance within a Materials Genome Initiative design framework.
[Job announcement]



June 2015

With a computational project based on the cutting-edge scientific softwares -- including WEST -- Marco Govoni received a 2015 ASCR Leadership Computing Challenge (ALCC) award obtaining 75 Millions hours on MIRA at ANL.



May 2015

As part of our software optimization activities, the WEST development team participated at the Mira Performance Boot Camp 2015 held at Argonne National Laboratory (May 19-21), where the routines that manage parallel I/O in WEST have been profiled and improved, obtaining a +10% speedup on 131072 cores of the BG/Q machine Mira. The WEST team acknowledges fruitful discussions with Christopher Knight at ALCF.




May 2015

As part of our dissemination plan, the scientific findings discovered with WEST have been presented in the 5th Les Houches School in computational physics focussed on Multiscale modeling of materials, held in Les Houches, France (May 11-22, 2015).



April 2015

The WEST paper "Large Scale GW Calculations", by Marco Govoni and Giulia Galli has been selected to be featured in ACS Editors’ Choice, in addition to being published in Journal of Chemical Theory and Computation.



January 2015

With a computational project based on the cutting-edge scientific softwares -- including WEST -- Giulia Galli and Francois Gygi received a 2015 Incite award obtaining 180 Millions hours on MIRA at ANL.



May 2014

The WEST development team participated at the Mira Performance Boot Camp 2014 held at Argonne National Laboratory (May 20-22).