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109 Open 353 Closed
109 Open 353 Closed
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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
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