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Pull requests: aiidateam/aiida-quantumespresso

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Pull requests list

Fix : Feature/pdos : allow retrieval of nbands params from finished SCF calc when no SCF is launched internally
#1115 opened Sep 2, 2025 by ValkScripter Loading…
11
Feature/projwfc : Add support for LDOS parsing with .tdosinboxes. and total PDOS with new Pdos node
#1114 opened Sep 1, 2025 by ValkScripter Loading…
1
Creation of NebBaseWorkchain
#1106 opened Aug 19, 2025 by dbidoggia Loading…
14
Updated raw parser with newer format for Hubbard U standard output for pw.x calculation (QE> 7.2) priority/nice to have topic/parsers type/enhancement
#1096 opened Jul 15, 2025 by alberto-carta Loading…
5
📚 Add basic PwBaseWorkChain documentation topic/documentation
#1074 opened Mar 27, 2025 by mbercx Loading…
7
Adding support for aiida-atomistic StructureData
#1050 opened Nov 25, 2024 by mikibonacci Loading…
3 tasks
1
NebCalculation: Add intermediate image structures
#1049 opened Nov 21, 2024 by ionuorah Loading…
5
Feat: pop None inputs specified in overrides topic/protocol
#1022 opened Mar 28, 2024 by bastonero Loading…
1
3
add should_run_scf for PwBandsWorkChain
#1016 opened Mar 19, 2024 by superstar54 Loading… v5.0.0
7
First steps to make protocols scheduler agnostic topic/protocol
#1011 opened Feb 19, 2024 by t-reents Loading…
1
10
👌 PwBaseWorkChain: Improve handling of SCF convergence issues
#987 opened Nov 24, 2023 by mbercx • Draft
2 tasks
1
18
PhBaseWorkChain: better handler for convergence
#986 opened Nov 23, 2023 by bastonero Loading…
19
Customised docker image for running calculation out-of-box
#981 opened Nov 4, 2023 by unkcpz Loading…
1 task
7
fix lda_plus_u_calculation in output_parameters
#936 opened May 21, 2023 by superstar54 Loading…
1
8
📚 Docs: Add first version of PwRelaxWorkChain how to
#934 opened May 20, 2023 by mbercx Loading…
5
Add implemention of CalcJobImporter for pw.x calculations
#847 opened Oct 8, 2022 by sphuber Loading…
10
Add support for electron-phonon calculations
#828 opened Jul 20, 2022 by mbercx Loading…
1
4
Implemented support for elasticity calculion in matdyn
#795 opened Mar 17, 2022 by lin-cp Loading…
@mbercx
2
Add transfer calculation for density restart
#706 opened Jul 21, 2021 by ramirezfranciscof Loading…
13
Adding ENVIRON namelists
#703 opened Jun 5, 2021 by sudarshanv01 Loading…
45
Add flexibility to PdosWorkChain
#697 opened May 20, 2021 by zooks97 • Draft
1
6
BasePwCpInputGenerator: Improve parameters input validation
#676 opened Apr 18, 2021 by mbercx • Draft
1
2
PpCalculation: increase 2 step versatiliy [proof of concept]
#656 opened Mar 3, 2021 by ramirezfranciscof • Draft
10
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