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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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`PhBaseWorkChain`: better handler for convergence
#986
bastonero
opened
7 months ago
0
`PwBaseWorkChain`: handler for BFGS history failure
#985
bastonero
closed
6 months ago
7
Fix `max_iterations` not overridden and add tests for `PhBaseWorkChain` protocols
#984
bastonero
closed
7 months ago
0
`PpCalculation`: Allow `PLOT.output_format` to be specified
#983
sphuber
opened
7 months ago
1
IEEE_INVALID_FLAG causes PWCalculation exception
#982
hothello
closed
7 months ago
2
Customised docker image for running calculation out-of-box
#981
unkcpz
opened
8 months ago
3
Customised docker image for running calculation out-of-box
#980
unkcpz
closed
8 months ago
0
Devops: Address various deprecation warnings from `aiida-core`
#979
sphuber
closed
6 months ago
0
Docs: Address warning from `pydata-sphinx-theme`
#978
sphuber
closed
8 months ago
0
Dependencies: Update `pydantic~=2.4`
#977
sphuber
closed
6 months ago
4
`PwCalculation`: Incorrect exit message for `ERROR_CHARGE_IS_WRONG`
#976
mbercx
opened
8 months ago
1
`OpenGridCalculation`: Add the `output_parameters` output to the spec
#975
sphuber
closed
8 months ago
0
`Q2rCalculation`: Add the `output_parameters` output to the spec
#974
sphuber
closed
8 months ago
0
Docs: Fix broken build by updating `sphinx-autoapi~=3.0`
#973
sphuber
closed
8 months ago
0
Fix tot magnetization base
#972
AndresOrtegaGuerrero
closed
8 months ago
3
q2r "output_parameters"
#971
hungdt
closed
8 months ago
1
KeyError: 'CONTROL'
#970
alinelena
opened
9 months ago
7
XAS: Enable Correct Parsing of Hubbard and Magnetic Data
#969
PNOGillespie
closed
3 months ago
4
RelaxWorkChain should use restart_mode restart when max_wall
#968
AndresOrtegaGuerrero
opened
10 months ago
15
`PwCalculation`: Fix validation of resources input
#967
sphuber
closed
10 months ago
0
The `max_iterations` is not overridden for `PwBaseWorkChain`
#966
bastonero
closed
7 months ago
1
When both XML and stdout not exist: UnboundLocalError: local variable 'alat' referenced before assignment
#965
unkcpz
opened
11 months ago
0
`PwBaseWorkChain` cannot restart if stopped during forces/stress calculation
#964
bastonero
opened
11 months ago
0
Update qe compatible badget in README.md
#963
unkcpz
closed
10 months ago
0
Ph Symmetry labels not correct when Raman active
#962
mkotiuga
opened
11 months ago
1
PwBaseCalculations number of electron_maxstep is fixed and repeat the same simulation
#961
AndresOrtegaGuerrero
opened
11 months ago
15
Devops: Remove Python 3.8 from the nightly workflow matrix
#960
sphuber
closed
1 year ago
0
PP parser: attach context to the `ERROR_OUTPUT_DATAFILE_PARSE` exit code.
#959
yakutovicha
closed
1 year ago
0
Support calculating the XPS spectra of the atoms specific by indices
#958
superstar54
closed
9 months ago
4
BUG in the ions sections in case tehre are no settings: I set fixed coords to None
#957
cpignedoli
closed
11 months ago
5
Adding logic to PhBaseWorkChain to generate mesh from structure and qpoints_distance
#956
AndresOrtegaGuerrero
closed
6 months ago
9
Matdyn Q2R 2D Structure/ loto_2d
#955
AndresOrtegaGuerrero
opened
1 year ago
0
Monkhorst-Pack grid for 1D/2D structures in ph.x
#954
AndresOrtegaGuerrero
closed
6 months ago
0
Revisit `BaseParser` when integrating into `PwParser`
#953
mbercx
opened
1 year ago
0
`PwRelaxWorkChain`: Revisit work chain logic
#952
mbercx
opened
1 year ago
1
Release `v4.4.0`
#951
mbercx
closed
11 months ago
4
Drop `output_` prefix in output ports
#950
mbercx
opened
1 year ago
2
Docs: Small improvements to "Installation" page
#949
mbercx
closed
1 year ago
0
documentation of workflow capabilities
#948
ltalirz
opened
1 year ago
2
Protocols: Extend protocol concept to `CalcJob` classes
#947
mbercx
opened
1 year ago
0
Docs: use `sphinx-book-theme`
#946
mbercx
closed
1 year ago
3
Adding an input option to control if PpCalculation should produce 'output_data'
#945
AndresOrtegaGuerrero
opened
1 year ago
0
👌 Make plugin classes importable from second level modules
#944
mbercx
opened
1 year ago
0
Devops: Update `tox` configuration
#943
mbercx
closed
1 year ago
2
Tests: Catch warning in `restart_mode` test for `PwBaseWorkChain`
#942
mbercx
closed
1 year ago
0
Dependencies: restrict `pydantic` to at least `1.10.8`
#941
mbercx
closed
1 year ago
0
`PwParser`: Refactor to primarily parse from XML and only parse from stdout what is necessary
#940
sphuber
opened
1 year ago
4
🗑 Deprecate `ADDITIONAL_RETRIEVE_LIST` setting in favor of option
#939
mbercx
opened
1 year ago
0
Support restart from file when ionic minimization cycle did not converge after the maximum number of steps.
#938
superstar54
opened
1 year ago
2
`output_trajectory` is not complete when launching another ionic minimization iteration
#937
superstar54
opened
1 year ago
12
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