Open Science Platform: AiiDA and Materials Cloud Giovanni Pizzi - PowerPoint PPT Presentation


 Open Science Platform: 
 AiiDA and Materials Cloud Giovanni Pizzi 
 giovanni.pizzi@epfl.ch Theory and Simulation of Materials, EPFL Lausanne

Leverage supercomputers to compute 
 and predict materials’ properties Aim: Compute properties for all of them 
 (and even new, invented ones) 
 and discover novel functional materials

How to manage simulations and their provenance? 
 IS THERE A REPRODUCIBILITY CRISIS? Nature 533 
 452–454 (2016)

Data provenance: Directed Acyclic Graphs MIT license (open source) Developed since 2013 
 Used in production from many 
 scientific research projects G. Pizzi et al., 
 Comp. Mat. Sci. 111, 218-230 (2016) http://www.aiida.net AiiDA and Materials Cloud

0.10.0 0.12.0 0.11.0 0.9.0 The workflow and automation engine: AiiDA 1 2 3 4 a a a a 0 0 0 0 . . . . 0 0 0 0 . . . . 1 1 1 1 1 1 1 1 2 3 4 1 2 . . . . . . . . . 8 9 0 1 1 1 1 2 2 . . 1 1 1 1 1 1 1 0 0 . . . . . . . 0 0 0 0 0 0 0 7 7 8 8 7 7 8 8 1 1 1 1 1 1 1 1 ‘ ‘ ‘ ’ ‘ ‘ ‘ ‘ p c p c r n r n a e e a e e u u M D M S S D J J • AiiDA has been used in production mode for the past 3 years 
 • Many development efforts ready to go in 1.0.0 
 (four alpha releases already out, with 1300+ commits w.r.t. stable 0.12.x) AiiDA and Materials Cloud

“Simple” graphs of workflows for a single material Phonon dispersion StructureData (214814) Code (139993) UpfData (1658) UpfData (1660) ParameterData (214828) ParameterData (214829) KpointsData (214807) UpfData (1905) BaO3Ti 'pw-5.1.2-module' 6x6x6 (+0.0,0.0,0.0) structure code pseudo_O pseudo_Ti parameters settings kpoints pseudo_Ba PwCalculation (214830) scf FINISHED remote_folder KpointsData (214808) Code (209959) ParameterData (215223) ParameterData (215222) 4x4x4 (+0.0,0.0,0.0) 'ph-5.1.2-module' RemoteData (214841) (atom oscillations around parameters settings qpoints code parent_calc_folder structure PhCalculation (215224) FINISHED retrieved FolderData (215252) code code code parent_calc_folder code parent_calc_folder retrieved parent_calc_folder code parent_calc_folder code parent_calc_folder code code parent_calc_folder code parent_calc_folder parent_calc_folder parent_calc_folder code parent_calc_folder InlineCalculation (215309) distribute_qpoints_inline() qpoint_6 qpoint_4 qpoint_5 qpoint_2 qpoint_3 qpoint_0 qpoint_1 qpoint_8 qpoint_9 qpoint_7 ParameterData (215428) ParameterData (215429) KpointsData (215312) (1 kpts) ParameterData (215524) ParameterData (215525) KpointsData (215310) (1 kpts) ParameterData (215426) ParameterData (215425) KpointsData (215311) (1 kpts) ParameterData (215518) ParameterData (215519) KpointsData (215316) (1 kpts) ParameterData (215522) KpointsData (215317) (1 kpts) ParameterData (215521) KpointsData (215314) (1 kpts) ParameterData (215516) ParameterData (215515) KpointsData (215315) (1 kpts) ParameterData (215512) ParameterData (215513) KpointsData (215318) (1 kpts) ParameterData (215435) ParameterData (215434) KpointsData (215319) (1 kpts) ParameterData (215527) ParameterData (215528) KpointsData (215313) (1 kpts) ParameterData (215431) ParameterData (215432) equilibrium positions: 
 initial_folder settings parameters qpoints settings parameters qpoints parameters settings qpoints settings parameters qpoints parameters qpoints settings qpoints parameters settings qpoints settings parameters qpoints parameters settings qpoints settings parameters qpoints settings parameters PhCalculation (215430) FINISHED PhCalculation (215526) FINISHED PhCalculation (215427) FINISHED PhCalculation (215520) FINISHED PhCalculation (215523) FINISHED PhCalculation (215517) FINISHED PhCalculation (215514) FINISHED PhCalculation (215436) FINISHED PhCalculation (215529) FINISHED PhCalculation (215433) FINISHED retrieved retrieved retrieved retrieved retrieved retrieved retrieved retrieved retrieved retrieved FolderData (215920) FolderData (215978) FolderData (215797) FolderData (215848) FolderData (215924) FolderData (215831) FolderData (215912) FolderData (215895) FolderData (215829) FolderData (215976) retrieved_6 retrieved_4 retrieved_5 retrieved_2 retrieved_3 retrieved_0 retrieved_1 retrieved_8 retrieved_9 retrieved_7 InlineCalculation (215980) recollect_qpoints_inline() retrieved FolderData (215981) Code (209960) ParameterData (215982) 'q2r-5.1.2-module' thermal transport, parent_calc_folder code parameters Q2rCalculation (215983) FINISHED force_constants KpointsData (216283) Code (209961) (372 kpts) 'matdyn-5.1.2-module' ForceconstantsData (216273) ParameterData (216284) ParameterData (216282) kpoints code parent_calc_folder parameters settings MatdynCalculation (216285) FINISHED output_phonon_bands retrieved remote_folder output_parameters electronic mobility, …) BandsData (216385) FolderData (216383) RemoteData (216320) ParameterData (216384) 'Phonon bands' Molecular dynamics of Lithium in a solid electrolyte (Discover novel, safe and efficient electrolytes for Li- batteries) Elastic constants (response of materials to stresses and deformations) AiiDA and Materials Cloud

Open Science Platform: AiiDA + Materials Cloud https://www.materialscloud.org Online since February 2018 Cloud dissemination platform for FAIR data sharing 
 and more (cloud simulation and data generation platform) + : : = + … AiiDA and Materials Cloud

Open and FAIR data sharing: Archive, Discover, Explore FAIRsharing.org 
 re3data.org + DOIs 
 Recommended 
 assigned data repository 
 by Nature’s 
 journal 
 Scientific Data Direct links 
 to Discover & 
 Explore AiiDA and Materials Cloud

DISCOVER (CURATED DATA) & EXPLORE (RAW DATA) DISCOVER EXPLORE UUID links to jump to the 
 Browse the full AiiDA 
 provenance graph in the 
 provenance graph 
 EXPLORE section (inputs, outputs, …) at any 
 level AiiDA and Materials Cloud

WORK: AiiDA Lab (submission) • Our cloud data generation platform and data analysis platform • Strongly based on AiiDA + Jupyter + App Mode

WORK: AiiDA Lab AiiDA and Materials Cloud

Possible integration/collaboration points • Development and integration plans : • AiiDA Lab • Deployment with kubernetes for autoscaling • Integration fo Authentication and Authorization with B2ACCESS • Registration of AiiDA Lab as a service on EOSC? • Development and deployment of “turn-key” workflows for the materials science community as the “services” • Archive • Migration of Archive to Invenio v3 or EUDAT’s B2SHARE (based on Invenio) [deciding now, 2 developers participating in the Invenio Boot Camp in March; is B2SHARE still supported?] • Integration in EUDAT’s B2FIND AiiDA and Materials Cloud

Technical requirements for kubernetes@EOSC AiiDA lab • helm support • storageclass for persistent volumes with dynamic provisioning (uid: 1000, gid: 1000) • authentication: to decide between B2ACCESS / EGI check-in Feature requirements for B2SHARE (Materials Cloud Archive) • Review stage for deposits: moderators can request changes & approve • Create new versions existing deposits • Embargo period: publish x months after deposition • Reserve DOI for deposit prior to publishing AiiDA and Materials Cloud