BEGIN:VCALENDAR VERSION:2.0 PRODID:icalendar-ruby CALSCALE:GREGORIAN BEGIN:VEVENT DTSTAMP:20260706T143605Z UID:fd5000e4-d3e8-4748-be6a-b904bb0f9050 DTSTART:20180530T070000Z DTEND:20180601T160000Z DESCRIPTION:Description:\nAiiDA is a flexible and scalable informatics' inf rastructure to manage\, preserve\, and disseminate the simulations\, data\ , and workflows of modern-day computational science. The PRACE-MaX tutoria l is targeted at about 40 students\, postdocs and researchers interested i n applying high-throughput computations in their research\, and in particu lar to those interested in learning how to use the AiiDA platform.\n\nThe tutorial will be held by members of the AiiDA developers team (Sebastiaan Huber\, Leonid Kahle\, Giovanni Pizzi\, Martin Uhrin and Spyros Zoupanos). Moreover\, two scientific talks will be given by Giovanni Pizzi (Discover ing two-dimensional materials from high-throughput computational exfoliati on of experimentally known compounds) and Leonid Kahle (Fast screening of solid-state lithium-ion conductors) on their research using AiiDA and high -throughput.\n\nSkills:  \nBy the end of the tutorial the students shoul d: \n\nhave an in depth understanding of AiiDA and how it can be used to facilitate and automatise their research\n know how to setup and manage Ai iDA\n know how to submit calculations\, write and submit workflows\n know how to query their results and manage their high-throughput research\n kno w how to prepare a data management plan\, and disseminate their work in a FAIR-compliant manner\nTarget Audience:\nResearchers in materials science\ , chemistry and related fields interested in applying high-throughput com putations in their research\, and in particular to those interested in lea rning how to use the AiiDA platform.\n\nPoster session:Participants are ty pically expected to bring a poster. Please send an email to corsi.hpc@cine ca.it with subject "PATC - AiiDA tutorial - Poster session" indicating the title and a brief abstract (max 1500 characters). \n\nPre-requisites:\n\ nknowledge of Linux\;\n familiarity with the use of a job scheduler (slurm \, torque\, pbspro\, sge\, ...)\;\n knowledge of Python will be valuable ( please indicate your level in the registration form)\;\n knowledge of Quan tum ESPRESSO will be valuable.\nGrant:\nRegistration and attendance are f ree of charge for the selected applicants. The lunch for the three days wi ll be offered to all the participants and some grants are available. In or der to be eligible for a grant\, you should not be funded by your institut ion and you should also work &\; live outside the Bologna area. The gra nt will be 300 euros for students working and living outside Italy and 150 euros for students working and living in Italy (outside Bologna area). It will be provided after the end of the tutorial\, after a certified attend ance to the lectures (minimum 80%) and some proof regarding the place of w ork or residence.\n\nFurther information about how to request the grant\, will be provided at the confirmation of the course: about 3 weeks before t he starting date.\n\nSelection:\nThe number of participants is limited to 40 students. Applicants will be selected according to their experience qu alification and scientific interest BASED ON WHAT WRITTEN IN THE "Reason f or participation" FIELD OF THE REGISTRATION FORM. Please indicate your Py thon level in the registration form and if you would like to attend a prel iminary Python course the days before the tutorial.\n\nSocial dinner:\nAn evening buffet will be offered by the H2020 MaX Centre of Excellence to al l participants on the second day of the course.\n\nVenue: \nThe tutorial will take place at CINECA in Bologna. Information on how to go to CINECA\, can be found at the following link https://www.cineca.it/en/content/how-r each-us-bologna \n\nAccommodation: \nA list of suggested places for acco mmodation will be given upon acceptance. Possible locations to stay are Ca salecchio Di Reno and Bologna (around 30 mins away from CINECA).\n\nImport ant dates:\nStart of registration: February\, 3rd 2018\nEnd of registratio n: April\, 30th 2018\nContact of successful applicants: May\, 7th 2018\n\n  \n\nProgramme:\nThe programme includes a tutorial on the AiiDA code\, an d two scientific talks on their research using AiiDA for high-throughput c omputations:\n\nGiovanni Pizzi (EPFL\, Lausanne\, Switzerland)\nTitle: Two -dimensional materials from high-throughput computational exfoliation of e xperimentally known compounds\n\nLeonid Kahle (EPFL\, Lausanne\, Switzerla nd)\nTitle: Fast screening of solid-state lithium-ion conductors\n\nProgra mme Day 1 (Wednesday)\n\nMorning\n\n09:00 - 09:30 Registration\n 09:30 - 0 9:50 Introduction by the organizers\n 09:50 - 10:30 Introductory talk on h igh-throughput computations and AiiDA (Spyros Zoupanos - 30 minutes + 10 m inutes)\n 10:30 - 11:00 Coffee break\n 11:00 - 12:30 Hands-on tutorial on provenance-aware scientific computing. Topics: Introduction to provenance &\; database-backed provenance tracking\, exploring the provenance grap h.\n Lunch\nAfternoon\n\n14:00 - 16:00 Hands-on tutorial on simulation sub mission using AiiDA. Topics: calculations submission preparation\, use of Quantum ESPRESSO plugin\, submission monitoring and debugging.\n 16:00 - 1 6:30 Coffee break\n 16:30 - 18:30 Hands-on tutorial on simulation result a nd provenance graph analysis. Topics: Understanding QueryBuilder\, writing graph queries\, using QueryBuilder to analyse your research\n 18:30 - 19: 00 Setup of posters\nProgramme Day 2 (Thursday)\n\nMorning\n\n9:00 - 10:00 Scientific talk "Discovering two-dimensional materials from high-throughp ut computational exfoliation of experimentally known compounds" by Giovann i Pizzi (EPFL\, Lausanne\, Switzerland) (45 minutes + 15 minutes for quest ions)\n 10:00 - 10:30 How to achieve FAIR sharing and write DMPs with AiiD A and the Materials Cloud (20 minutes + 10 minutes for question)\n 10:30 - 11:00 Coffee break\n 11:00 - 12:30 Hands-on tutorial on simulation result and provenance graph analysis (continued)\n Lunch\nAfternoon\n\n14:00 - 1 6:00 Hands-on tutorial on automated workflows. Topics: Orchestrating simul ations using workflows\; enhanced provenance\; how to use and write workfl ows.\n 16:00 - 16:30 Coffee break\n 16:30 - 17:30 Hands-on session on auto mated workflows. Topics: workflows in AiiDA - WorkChains and WorkFunctions \n 17:30 - 19:00 Poster session by the participants with social dinner (st anding buffet).\nProgramme Day 3 (Friday)\n\nMorning\n\n9:00 - 10:00 Scien tific talk "Fast screening of solid-state lithium-ion conductors" by Leoni d Kahle (EPFL\, Lausanne\, Switzerland) (45 minutes + 15 minutes for quest ions)\n 10:00 - 12:00 Hands-on session on automated workflows. Topics: wor kflows in AiiDA - WorkChains and WorkFunctions (continued)\n 12:00 - 12:30 Coffee with Final discussions &\; closing remarks by the organizers\n Lunch\n \n\nAcknowledgements:\nThe tutorial organisers (Nicola Spallanzan i\, Spyros Zoupanos\, Giovanni  Pizzi) acknowledge financial support by P RACE and by the EU Centre of Excellence MaX “MAterials design at the eXa scale” (grant no. 676598).\n\n  \n\nhttps://events.prace-ri.eu/event/7 09/ SUMMARY:PRACE-MaX Tutorial on high-throughput computations: general methods and applications using AiiDA@Cineca URL;VALUE=URI:https://events.prace-ri.eu/event/709/ END:VEVENT END:VCALENDAR