All pull requests

Pull requests

• Keep the full QE Hubbard translation cube past sc_size=1

  #1285·shaneraphel opened Sep 19, 2026·

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• Draft: Plugin infra to wire into aiida-agents

  #1280·GeigerJ2 opened Aug 6, 2026Contributor·

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• 🐛 Protocols: fix silently dropped overrides in get_builder_from_protocol

  #1279·t-reents opened Aug 5, 2026Member·

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  12

• 🔧 Preparation for aiida 2.9.0 release

  #1275·agoscinski opened Jul 20, 2026Contributor·

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• ✨ Typed overrides for get_builder_from_protocol

  #1274·elinscott opened Jul 16, 2026Collaborator·

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  6

• Added support for parsing MD calculations

  #1256·tsthakur opened Apr 24, 2026Collaborator·

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  1

• Fix matdyn parser column offset and ph.py parameter handling

  #1233·LIU-Binbin opened Jan 24, 2026·

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  1

• Fix: MatdynParser parsing logic for phonon frequencies with k-point weights

  #1228·ValkScripter opened Dec 6, 2025Contributor·

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• Feature: Add support for average.x code of QE in AverageCalculation

  #1226·ValkScripter opened Dec 6, 2025Contributor·

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  1

• Feature: Add D3hessCalculation for d3hess.x in Quantum ESPRESSO

  #1225·ValkScripter opened Dec 6, 2025Contributor·

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• Automatic code setup: validation and --all option

  #1222·t-reents opened Dec 5, 2025Member·

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  8

• Give priority to overrides when setting FIXED_COORDS and cell_dofree

  #1218·dbidoggia opened Dec 2, 2025Contributor·

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• Improvents in NEB and pseudopotentials

  #1213·dbidoggia opened Nov 19, 2025Contributor·

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• Dev/atomistic

  #1209·mikibonacci opened Nov 5, 2025Contributor·

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• Add a documentation page on inputs customisation

  #1207·npaulish opened Nov 4, 2025Collaborator·

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• Support for MD calculation within PwBaseWorkChain

  #1200·tsthakur opened Oct 16, 2025Collaborator·

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  16

• Feature/constraints

  #1155·cpignedoli opened Sep 23, 2025Contributor·

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  8

• Add NebCiWorkChain for climbing image NEB calculations

  #1133·dbidoggia opened Sep 15, 2025Contributor·

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  7

• ‼️ Remove pw namespace

  #1126·mbercx opened Sep 14, 2025Member·

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  2

• Feat: pop None inputs specified in overrides

  topic/protocol
  #1022·bastonero opened Mar 28, 2024Collaborator·

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• 👌 PwBaseWorkChain: Improve handling of SCF convergence issues

  #987·mbercx opened Nov 24, 2023Member·2 tasks·

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  21

• Customised docker image for running calculation out-of-box

  #981·unkcpz opened Nov 4, 2023Member·1 task·

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  7

• fix lda_plus_u_calculation in output_parameters

  #936·superstar54 opened May 21, 2023Member·

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  8

• Add implemention of CalcJobImporter for pw.x calculations

  #847·sphuber opened Oct 8, 2022Contributor·

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  10

• Implemented support for elasticity calculion in matdyn

  #795·lin-cp opened Mar 17, 2022·

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  2