aiidateam aiida-quantumespresso issues

aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

https://aiida-quantumespresso.readthedocs.io

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issues

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Adding support for aiida-atomistic `StructureData`

#1050 mikibonacci opened 22 hours ago
0
NebCalculation: Add intermediate image structures

#1049 ionuorah opened 5 days ago
2
Allow `PDOS` workchain expose the `scf` outputs if it run the `scf` calculation.

#1048 superstar54 opened 1 week ago
0
`XspectraCrystalWorkChain`: Fix Input Bugs

#1047 PNOGillespie opened 2 weeks ago
1
`XspectraCrystalWorkChain`: WorkChain Excepts for `xch_smear` Core-Hole Type

#1046 PNOGillespie opened 2 weeks ago
2
Internet trafflic consumption when running local calculations

#1045 epatyukova closed 3 weeks ago
12
adding nbands_factor logic into PdosWorkChain

#1044 AndresOrtegaGuerrero closed 6 days ago
0
Include logic 'nbands_factor' from PwBandsWorkChain into PdosWorkChain

#1043 AndresOrtegaGuerrero opened 1 month ago
0
`CLI`: `aiida-qe workflow launch` fails with `KeyError: 'NAMELISTS'`

#1042 GeigerJ2 closed 2 months ago
3
ProjwfcCalculation Doesnt doesnt parse properly pdos_tot (Bug)

#1041 AndresOrtegaGuerrero opened 3 months ago
1
✨ Add the XML schema for Quantum ESPRESSO v7.3.1 `pw.x`

#1040 mbercx closed 2 months ago
7
CLI: Fix bug in `aiida-quantumespresso workflow launch pw-base`

#1039 sphuber closed 2 months ago
1
Docs: Fix build by pinning `sphinx-autoapi~=3.0.0`

#1038 sphuber closed 4 months ago
0
`Feature`: Add automatic setup of QE binaries

#1037 t-reents opened 4 months ago
0
Try to fix the RTD build

#1036 mbercx closed 4 months ago
1
`PwCalculation` Input Validator assumes "parameters" is given

#1035 eric-read opened 5 months ago
1
PhParser: allow for pattern initialization

#1034 bastonero opened 5 months ago
0
Basic implementation of `bands.x`

#1033 bastonero closed 4 months ago
4
`CLI`: launch workchains by protocols

#1032 bastonero opened 6 months ago
0
🐛 BFGS double reset failure not parsed properly

#1031 mbercx opened 6 months ago
1
Troubleshooting matdyn.x output with imagimary component at Gamma

#1030 ecraddoc opened 6 months ago
0
Add parse_retrieved_files option for the PP plugin.

#1029 yakutovicha closed 6 days ago
16
`XspectraCrystalWorkChain`: Enable Symmetry Data Inputs

#1028 PNOGillespie closed 4 months ago
7
After override pseudos namespace I got an extra layer of `pseudo/pseudo` and the calculation crash

#1027 unkcpz closed 6 months ago
2
`get_xspectra_structures`: Refactor and Improve Code

#1026 PNOGillespie closed 6 months ago
2
Bug:: PwBandsWorkChain (Restart Failure): Incomplete Band Structure

#1025 AndresOrtegaGuerrero opened 7 months ago
0
Release `v4.6.0`

#1024 mbercx closed 7 months ago
1
Fix Select Atoms in Relax Calculation

#1023 mikeatm closed 7 months ago
1
Feat: pop None inputs specified in overrides

#1022 bastonero opened 8 months ago
3
Bands from protocol: fix `bands_kpoints` overrides

#1021 bastonero closed 8 months ago
0
PwBandsWorkChain: the get_builder_from_protocol does not override `bands_kpoints`

#1020 bastonero closed 8 months ago
0
CLI: add test for data structure import

#1019 bastonero closed 8 months ago
1
CLI: fix import of StructureData from QE input file

#1018 bastonero closed 8 months ago
0
`PhCalculation`: add symmetry related exit codes

#1017 bastonero closed 8 months ago
2
add `should_run_scf` for PwBandsWorkChain

#1016 superstar54 opened 8 months ago
0
Caching mechanism does not distinguish HubbardStructureData from StructureData

#1015 mikibonacci opened 8 months ago
2
PwBaseWorkchain Scheduler Outage handling.

#1014 mikeatm closed 8 months ago
3
XPS: Fix inputs for molecules

#1013 mhdzbert closed 8 months ago
3
`PwBaseWorkChain`: Always do full restart for `ERROR_OUT_OF_WALLTIME`

#1012 mbercx opened 9 months ago
4
First steps to make protocols scheduler agnostic

#1011 t-reents opened 9 months ago
2
PwBandsWorkchain.get_builder_from_protocol() not working on SGE machines

#1010 stevenbos123 opened 9 months ago
11
🚀 Release `v4.5.1`

#1009 mbercx closed 9 months ago
0
📚 `CHANGELOG.md`: improve release notes for `v4.5.0`

#1008 mbercx closed 9 months ago
1
`seekpath_structure_analysis`: `HubbardStructureData` compatibility

#1007 mbercx closed 9 months ago
10
`PhBaseWorkChain`: skip q-points validation if ports are excluded

#1006 mbercx closed 9 months ago
2
Bug: `PhBaseWorkChain.set_qpoints` doesn't work as expected

#1005 bastonero closed 9 months ago
0
`PhBaseWorkChain`: the new `set_qpoints` is untested and broken

#1004 bastonero closed 9 months ago
2
Fixing grant for HORIZON-EUROHPC-JU-2021-COE-1 in the readme file

#1003 mikibonacci closed 10 months ago
1
Release `v4.5.0`

#1002 sphuber closed 10 months ago
3
`PhBaseWorkChain`: incompatible FFT grid error doesn't have an exit code

#1001 bastonero closed 8 months ago
2