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Pull requests: aiidateam/aiida-quantumespresso

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Pull requests list

Updated the protocols to accomodate the suggestions proposed on issue #959 in aiidalab_qe.
#1052 opened Dec 17, 2024 by Minotakm Loading…
@t-reents
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…
2
XspectraCrystalWorkChain: Fix Input Bugs
#1047 opened Nov 11, 2024 by PNOGillespie Loading…
1
PhParser: allow for pattern initialization pr/blocked PR is blocked by another PR that should be merged first priority/important topic/parsers
#1034 opened Jun 18, 2024 by bastonero Loading…
10
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…
3
PwBaseWorkChain: Always do full restart for ERROR_OUT_OF_WALLTIME
#1012 opened Feb 23, 2024 by mbercx Loading…
1
4
First steps to make protocols scheduler agnostic
#1011 opened Feb 19, 2024 by t-reents Loading…
2
Protocols: Update k-point sampling protocols
#997 opened Dec 15, 2023 by mbercx Loading… v5.0.0
1
Hubbard: add useful utility functions priority/important topic/utilities type/enhancement
#996 opened Dec 13, 2023 by bastonero Loading…
12
👌 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…
17
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…
PDOSWorkChain - align energy range to fermi level
#764 opened Dec 27, 2021 by t-reents Loading…
29
ProjwfcParser: refactor code and temp retrieve PDOS files pr/blocked PR is blocked by another PR that should be merged first pr/on-hold PR should not be merged
#749 opened Oct 3, 2021 by mbercx Loading…
1 task
v5.0.0
2
ProTip! Exclude everything labeled bug with -label:bug.