Skip to content

Issues: aiidateam/aiida-quantumespresso

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

109 Open 353 Closed
109 Open 353 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
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Allow PDOS workchain expose the scf outputs if it run the scf calculation.
#1048 opened Nov 19, 2024 by superstar54
XspectraCrystalWorkChain: WorkChain Excepts for xch_smear Core-Hole Type
#1046 opened Nov 11, 2024 by PNOGillespie
2
Include logic 'nbands_factor' from PwBandsWorkChain into PdosWorkChain
#1043 opened Oct 2, 2024 by AndresOrtegaGuerrero
ProjwfcCalculation Doesnt doesnt parse properly pdos_tot (Bug)
#1041 opened Aug 26, 2024 by AndresOrtegaGuerrero
1
Feature: Add automatic setup of QE binaries
#1037 opened Jul 8, 2024 by t-reents
PwCalculation Input Validator assumes "parameters" is given
#1035 opened Jun 19, 2024 by eric-read
1
CLI: launch workchains by protocols priority/nice to have topic/cli type/enhancement
#1032 opened May 30, 2024 by bastonero v5.0.0
@bastonero
🐛 BFGS double reset failure not parsed properly priority/important topic/parsers type/bug
#1031 opened May 29, 2024 by mbercx
1
Troubleshooting matdyn.x output with imagimary component at Gamma
#1030 opened May 24, 2024 by ecraddoc
Bug:: PwBandsWorkChain (Restart Failure): Incomplete Band Structure
#1025 opened Apr 28, 2024 by AndresOrtegaGuerrero
Caching mechanism does not distinguish HubbardStructureData from StructureData topic/dependencies
#1015 opened Mar 16, 2024 by mikibonacci
2
PwBandsWorkchain.get_builder_from_protocol() not working on SGE machines
#1010 opened Feb 15, 2024 by stevenbos123
11
Problematic translation in HubbardStructureData
#991 opened Dec 6, 2023 by t-reents
3
PpCalculation: Allow PLOT.output_format to be specified priority/nice to have topic/calculations type/accepted feature
#983 opened Nov 16, 2023 by sphuber
@sphuber
1
PwCalculation: Incorrect exit message for ERROR_CHARGE_IS_WRONG
#976 opened Oct 26, 2023 by mbercx
1
KeyError: 'CONTROL'
#970 opened Oct 2, 2023 by alinelena
7
RelaxWorkChain should use restart_mode restart when max_wall
#968 opened Sep 3, 2023 by AndresOrtegaGuerrero
1
15
When both XML and stdout not exist: UnboundLocalError: local variable 'alat' referenced before assignment priority/nice to have
#965 opened Aug 9, 2023 by unkcpz
PwBaseWorkChain cannot restart if stopped during forces/stress calculation
#964 opened Aug 1, 2023 by bastonero
Ph Symmetry labels not correct when Raman active priority/nice to have topic/parsers type/bug
#962 opened Jul 21, 2023 by mkotiuga
@mbercx
1
PwBaseCalculations number of electron_maxstep is fixed and repeat the same simulation priority/important topic/workflows type/enhancement
#961 opened Jul 19, 2023 by AndresOrtegaGuerrero
1
15
Matdyn Q2R 2D Structure/ loto_2d
#955 opened Jun 12, 2023 by AndresOrtegaGuerrero
Revisit BaseParser when integrating into PwParser discussion required topic/parsers type/refactoring
#953 opened Jun 8, 2023 by mbercx
3 tasks
Drop output_ prefix in output ports priority/nice to have topic/calculations type/enhancement
#950 opened Jun 3, 2023 by mbercx v5.0.0
2
documentation of workflow capabilities priority/important topic/documentation
#948 opened May 30, 2023 by ltalirz
@mbercx
2
ProTip! Follow long discussions with comments:>50.