Skip to content

Pull requests: aiidateam/aiida-quantumespresso

New pull request New
26 Open 581 Closed
26 Open 581 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

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…
3
add new qe schema 240411 for 7.4.1
#1075 opened Apr 11, 2025 by pietrodelugas Loading…
5
📚 Add basic PwBaseWorkChain 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
4
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…
3
Feat: pop None inputs specified in overrides
#1022 opened Mar 28, 2024 by bastonero Loading…
1
3
add should_run_scf for PwBandsWorkChain
#1016 opened Mar 19, 2024 by superstar54 Loading…
5
First steps to make protocols scheduler agnostic
#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…
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…
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
EpwCalculation: Allow restart from previous epw.x run
#918 opened Apr 16, 2023 by mbercx • Draft
1
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 possibility to copy specific files/directories when parent_folder in inputs
#773 opened Jan 26, 2022 by bastonero Loading…
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
ProTip! Type g p on any issue or pull request to go back to the pull request listing page.