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Pull requests: aiidateam/aiida-quantumespresso

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Pull requests list

Allow null pseudo_family by extracting z_valence from pseudos
#1100 opened Jul 26, 2025 by edan-bainglass Loading…
🧪 Switch to using aiida.tools.pytest_fixtures
#1099 opened Jul 22, 2025 by mbercx Loading…
2
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
Use typing.Annotated to clarify pydantic model attribute types in HubbardParameters
#1084 opened Jun 14, 2025 by edan-bainglass Loading…
1
Test aiida_quantumespresso.cli instead of aiida_pseudo.cli
#1083 opened May 26, 2025 by danielhollas Loading…
Update CI config
#1082 opened May 19, 2025 by danielhollas Loading…
9
Fix in PdosWorkChain to allow retrieval of nbands params from finished SCF calc when no SCF is to be launched
#1079 opened Apr 17, 2025 by ValkScripter Loading…
4
📚 Add basic PwBaseWorkChain documentation topic/documentation
#1074 opened Mar 27, 2025 by mbercx Loading…
6
Support for spin orbit calculations.
#1062 opened Jan 22, 2025 by Minotakm Loading…
@t-reents
18
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
PwRelaxWorkChain: Revisit work chain logic
#952 opened Jun 5, 2023 by mbercx Loading… v5.0.0
2
11
PwParser: Refactor to primarily parse from XML and only parse from stdout what is necessary
#940 opened May 23, 2023 by sphuber Loading… v5.0.0
1
4
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 • Draft
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
ProTip! Exclude everything labeled bug with -label:bug.