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Pull requests: aiidateam/aiida-quantumespresso

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Pull requests list

🔧 nightly: switch back to uv from Hatch
#1238 opened Mar 1, 2026 by mbercx • Draft
Test pre-release v2.8.0rc1
#1237 opened Feb 27, 2026 by agoscinski • Draft
7
Fix overrides validation
#1236 opened Feb 27, 2026 by mbercx Loading…
2
Fix matdyn parser column offset and ph.py parameter handling
#1233 opened Jan 24, 2026 by LIU-Binbin Loading…
1
Fix: MatdynParser parsing logic for phonon frequencies with k-point weights
#1228 opened Dec 6, 2025 by ValkScripter Loading…
1
2
Feature: Add support for average.x code of QE in AverageCalculation
#1226 opened Dec 6, 2025 by ValkScripter Loading…
1
Feature: Add D3hessCalculation for d3hess.x in Quantum ESPRESSO
#1225 opened Dec 6, 2025 by ValkScripter Loading…
Fixing Hubbard formulation
#1224 opened Dec 5, 2025 by t-reents Loading…
1
3
Automatic code setup: Further improvements
#1223 opened Dec 5, 2025 by t-reents Loading…
3
Automatic code setup: validation and --all option
#1222 opened Dec 5, 2025 by t-reents Loading…
5
📚 Workflow logic: add PwBaseWorkChain error handlers
#1221 opened Dec 4, 2025 by mbercx Loading…
Give priority to overrides when setting FIXED_COORDS and cell_dofree
#1218 opened Dec 2, 2025 by dbidoggia • Draft
Improvents in NEB and pseudopotentials
#1213 opened Nov 19, 2025 by dbidoggia Loading…
Dev/atomistic
#1209 opened Nov 5, 2025 by mikibonacci • Draft
Add a documentation page on inputs customisation
#1207 opened Nov 4, 2025 by npaulish Loading…
1
2
Support for MD calculation within PwBaseWorkChain
#1200 opened Oct 16, 2025 by tsthakur Loading…
15
Feature/constraints
#1155 opened Sep 23, 2025 by cpignedoli • Draft
8
Add NebCiWorkChain for climbing image NEB calculations
#1133 opened Sep 15, 2025 by dbidoggia Loading…
7
‼️ Remove pw namespace
#1126 opened Sep 14, 2025 by mbercx • Draft
2
Feat: pop None inputs specified in overrides topic/protocol
#1022 opened Mar 28, 2024 by bastonero Loading…
1
3
👌 PwBaseWorkChain: Improve handling of SCF convergence issues
#987 opened Nov 24, 2023 by mbercx • Draft
2 tasks
1
21
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
Add implemention of CalcJobImporter for pw.x calculations
#847 opened Oct 8, 2022 by sphuber Loading…
10
Implemented support for elasticity calculion in matdyn
#795 opened Mar 17, 2022 by lin-cp Loading…
@mbercx
2
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