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aiidateam
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aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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Try to fix the RTD build
#1036
mbercx
opened
1 week ago
0
`PwCalculation` Input Validator assumes "parameters" is given
#1035
eric-read
opened
1 week ago
1
PhParser: allow for pattern initialization
#1034
bastonero
opened
2 weeks ago
0
Basic implementation of `bands.x`
#1033
bastonero
opened
2 weeks ago
3
`CLI`: launch workchains by protocols
#1032
bastonero
opened
1 month ago
0
🐛 BFGS double reset failure not parsed properly
#1031
mbercx
opened
1 month ago
1
Troubleshooting matdyn.x output with imagimary component at Gamma
#1030
ecraddoc
opened
1 month ago
0
Add parse_retrieved_files option for the PP plugin.
#1029
yakutovicha
opened
1 month ago
0
`XspectraCrystalWorkChain`: Enable Symmetry Data Inputs
#1028
PNOGillespie
opened
1 month ago
5
After override pseudos namespace I got an extra layer of `pseudo/pseudo` and the calculation crash
#1027
unkcpz
closed
2 months ago
2
`get_xspectra_structures`: Refactor and Improve Code
#1026
PNOGillespie
closed
2 months ago
2
Bug:: PwBandsWorkChain (Restart Failure): Incomplete Band Structure
#1025
AndresOrtegaGuerrero
opened
2 months ago
0
Release `v4.6.0`
#1024
mbercx
closed
2 months ago
1
Fix Select Atoms in Relax Calculation
#1023
mikeatm
closed
2 months ago
1
Feat: pop None inputs specified in overrides
#1022
bastonero
opened
3 months ago
3
Bands from protocol: fix `bands_kpoints` overrides
#1021
bastonero
closed
3 months ago
0
PwBandsWorkChain: the get_builder_from_protocol does not override `bands_kpoints`
#1020
bastonero
closed
3 months ago
0
CLI: add test for data structure import
#1019
bastonero
closed
3 months ago
1
CLI: fix import of StructureData from QE input file
#1018
bastonero
closed
3 months ago
0
`PhCalculation`: add symmetry related exit codes
#1017
bastonero
closed
3 months ago
2
add `should_run_scf` for PwBandsWorkChain
#1016
superstar54
opened
3 months ago
0
Caching mechanism does not distinguish HubbardStructureData from StructureData
#1015
mikibonacci
opened
3 months ago
2
PwBaseWorkchain Scheduler Outage handling.
#1014
mikeatm
closed
3 months ago
3
XPS: Fix inputs for molecules
#1013
mhdzbert
closed
3 months ago
3
`PwBaseWorkChain`: Always do full restart for `ERROR_OUT_OF_WALLTIME`
#1012
mbercx
opened
4 months ago
4
First steps to make protocols scheduler agnostic
#1011
t-reents
opened
4 months ago
2
PwBandsWorkchain.get_builder_from_protocol() not working on SGE machines
#1010
stevenbos123
opened
4 months ago
11
🚀 Release `v4.5.1`
#1009
mbercx
closed
4 months ago
0
📚 `CHANGELOG.md`: improve release notes for `v4.5.0`
#1008
mbercx
closed
4 months ago
1
`seekpath_structure_analysis`: `HubbardStructureData` compatibility
#1007
mbercx
closed
4 months ago
10
`PhBaseWorkChain`: skip q-points validation if ports are excluded
#1006
mbercx
closed
4 months ago
2
Bug: `PhBaseWorkChain.set_qpoints` doesn't work as expected
#1005
bastonero
closed
4 months ago
0
`PhBaseWorkChain`: the new `set_qpoints` is untested and broken
#1004
bastonero
closed
4 months ago
2
Fixing grant for HORIZON-EUROHPC-JU-2021-COE-1 in the readme file
#1003
mikibonacci
closed
5 months ago
1
Release `v4.5.0`
#1002
sphuber
closed
5 months ago
3
`PhBaseWorkChain`: incompatible FFT grid error doesn't have an exit code
#1001
bastonero
closed
3 months ago
2
Docs: Remove `aiida.manage.configuration.load_documentation_profile`
#1000
sphuber
closed
6 months ago
0
PwBandsWorkChain is not compatible with HubbardStructureData
#999
AndresOrtegaGuerrero
closed
4 months ago
0
adapting BandsWorkChain for HubbardStructureData
#998
AndresOrtegaGuerrero
closed
4 months ago
16
Protocols: Update k-point sampling protocols
#997
mbercx
opened
6 months ago
0
`Hubbard`: add useful utility functions
#996
bastonero
opened
6 months ago
2
Tests: Revert change to `fixture_code`
#995
mbercx
closed
6 months ago
0
Bump default SSSP version in protocol to v1.3
#994
unkcpz
closed
6 months ago
11
Fix/988/pdosworkchain
#993
AndresOrtegaGuerrero
closed
6 months ago
0
Fix Except PdosWorkChain when tot_magnetization is used
#992
AndresOrtegaGuerrero
closed
6 months ago
1
Problematic translation in `HubbardStructureData`
#991
t-reents
opened
6 months ago
3
xmlschema dep to 2.x
#990
rikigigi
closed
7 months ago
2
xmlschema==1.11.3 not working with python 3.12
#989
rikigigi
closed
7 months ago
3
PdosWorkChain except when tot_magnetization is used
#988
AndresOrtegaGuerrero
closed
6 months ago
0
👌 `PwBaseWorkChain`: Improve handling of SCF convergence issues
#987
mbercx
opened
7 months ago
1
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