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

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

Feb 01, 2023 234 likes •396 views

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

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Open Science Platform:
 AiiDA and Materials Cloud

Giovanni Pizzi
 giovanni.pizzi@epfl.ch 
 Theory and Simulation of Materials, EPFL Lausanne

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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

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How to manage simulations and their provenance?


IS THERE A REPRODUCIBILITY CRISIS?

Nature 533
 452–454 (2016)

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AiiDA and Materials Cloud

Data provenance: Directed Acyclic Graphs

  • G. Pizzi et al.,

  • Comp. Mat. Sci. 111, 218-230 (2016)

http://www.aiida.net MIT license (open source) Developed since 2013
 Used in production from many
 scientific research projects

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AiiDA and Materials Cloud

The workflow and automation engine: AiiDA

  • 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)

M a r ‘ 1 7 J u n ‘ 1 7 S e p ‘ 1 7 D e c ‘ 1 7 M a r ‘ 1 8 J u n ‘ 1 8 S e p ‘ 1 8 D e c ’ 1 8

0.9.0 0.10.0 0.12.0 0.11.0

. 1 . 1 . 9 . 1 . 1 1 . 4 . 8 . 1 . 1 1 . 1 . 1 1 . 2 . 1 1 . 3 . 1 2 . 2 . 1 2 . 1

1 . . a 1 1 . . a 3 1 . . a 2 1 . . a 4

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AiiDA and Materials Cloud

“Simple” graphs of workflows for a single material

KpointsData (216283) (372 kpts) MatdynCalculation (216285) FINISHED kpoints BandsData (216385) 'Phonon bands'
  • utput_phonon_bands
FolderData (216383) retrieved RemoteData (216320) remote_folder ParameterData (216384)
  • utput_parameters
Code (209961) 'matdyn-5.1.2-module' code ForceconstantsData (216273) parent_calc_folder ParameterData (216284) parameters ParameterData (216282) settings Q2rCalculation (215983) FINISHED force_constants FolderData (215981) parent_calc_folder Code (209960) 'q2r-5.1.2-module' code ParameterData (215982) parameters InlineCalculation (215980) recollect_qpoints_inline() retrieved FolderData (215920) retrieved_6 FolderData (215976) retrieved_7 FolderData (215978) retrieved_4 FolderData (215797) retrieved_5 FolderData (215848) retrieved_2 FolderData (215924) retrieved_3 FolderData (215831) retrieved_0 FolderData (215912) retrieved_1 FolderData (215895) retrieved_8 FolderData (215829) retrieved_9 FolderData (215252) initial_folder InlineCalculation (215309) distribute_qpoints_inline() retrieved PhCalculation (215430) FINISHED retrieved PhCalculation (215433) FINISHED retrieved PhCalculation (215526) FINISHED retrieved PhCalculation (215427) FINISHED retrieved PhCalculation (215520) FINISHED retrieved PhCalculation (215523) FINISHED retrieved PhCalculation (215517) FINISHED retrieved PhCalculation (215514) FINISHED retrieved PhCalculation (215436) FINISHED retrieved PhCalculation (215529) FINISHED retrieved PhCalculation (215224) FINISHED retrieved ParameterData (215428) settings RemoteData (214841) parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder parent_calc_folder Code (209959) 'ph-5.1.2-module' code code code code code code code code code code code ParameterData (215429) parameters KpointsData (215312) (1 kpts) qpoints ParameterData (215431) settings ParameterData (215432) parameters KpointsData (215313) (1 kpts) qpoints ParameterData (215524) settings ParameterData (215525) parameters KpointsData (215310) (1 kpts) qpoints KpointsData (215311) (1 kpts) qpoints ParameterData (215426) parameters ParameterData (215425) settings ParameterData (215518) settings ParameterData (215519) parameters KpointsData (215316) (1 kpts) qpoints ParameterData (215521) settings ParameterData (215522) parameters KpointsData (215317) (1 kpts) qpoints ParameterData (215516) parameters ParameterData (215515) settings KpointsData (215314) (1 kpts) qpoints ParameterData (215512) settings ParameterData (215513) parameters KpointsData (215315) (1 kpts) qpoints KpointsData (215318) (1 kpts) qpoints ParameterData (215435) parameters ParameterData (215434) settings ParameterData (215527) settings ParameterData (215528) parameters KpointsData (215319) (1 kpts) qpoints ParameterData (215223) parameters ParameterData (215222) settings KpointsData (214808) 4x4x4 (+0.0,0.0,0.0) qpoints PwCalculation (214830) scf FINISHED remote_folder qpoint_6 qpoint_7 qpoint_4 qpoint_5 qpoint_2 qpoint_3 qpoint_0 qpoint_1 qpoint_8 qpoint_9 Code (139993) 'pw-5.1.2-module' code UpfData (1658) pseudo_O UpfData (1660) pseudo_Ti ParameterData (214828) parameters ParameterData (214829) settings KpointsData (214807) 6x6x6 (+0.0,0.0,0.0) kpoints UpfData (1905) pseudo_Ba StructureData (214814) BaO3Ti structure structure

Phonon dispersion

(atom oscillations around equilibrium positions: 
 thermal transport, electronic mobility, …)

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)

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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)

: = : + +

…

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AiiDA and Materials Cloud

Open and FAIR data sharing: Archive, Discover, Explore

Direct links
 to Discover &
 Explore DOIs
 assigned FAIRsharing.org
 re3data.org + Recommended
 data repository
 by Nature’s
 journal
 Scientific Data

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AiiDA and Materials Cloud

DISCOVER (CURATED DATA) & EXPLORE (RAW DATA)

UUID links to jump to the
 provenance graph in the
 EXPLORE section

DISCOVER EXPLORE

Browse the full AiiDA
 provenance graph 
 (inputs, outputs, …) at any
 level

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WORK: AiiDA Lab (submission)

  • Our cloud data generation platform and data analysis platform
  • Strongly based on AiiDA + Jupyter + App Mode
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AiiDA and Materials Cloud

WORK: AiiDA Lab

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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
  • n Invenio) [deciding now, 2 developers participating in the

Invenio Boot Camp in March; is B2SHARE still supported?]

  • Integration in EUDAT’s B2FIND
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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