Skip to content

Pull requests: aiidateam/aiida-quantumespresso

New pull request New
21 Open 678 Closed
21 Open 678 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
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

❌ parameters: deprecate inconsistent casing
#1210 opened Nov 12, 2025 by mbercx 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 • Draft
Added documentation for the PDOS workchain.
#1206 opened Nov 4, 2025 by Minotakm Loading…
1
1
Support for MD calculation within PwBaseWorkChain
#1200 opened Oct 16, 2025 by tsthakur Loading…
6
📚 Topics/Reference: reoganise content topic/documentation
#1198 opened Oct 15, 2025 by mbercx Loading…
1
@t-reents
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
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…
7
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
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
ProTip! Follow long discussions with comments:>50.