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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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`output_trajectory` is not complete when launching another ionic minimization iteration
#937
superstar54
opened
1 year ago
12
fix lda_plus_u_calculation in output_parameters
#936
superstar54
opened
1 year ago
8
`lda_plus_u_calculation` in output_parameters is wrong
#935
superstar54
opened
1 year ago
1
📚 Docs: Add first version of `PwRelaxWorkChain` how to
#934
mbercx
opened
1 year ago
2
Remove useless fixture pseudos folder
#933
unkcpz
closed
1 year ago
2
📚 DOCS: Convert autodoc elements to Markdown
#932
mbercx
opened
1 year ago
0
Protocols: Add `aiida-pseudo` install command to `ValueError`
#931
mbercx
opened
1 year ago
0
Docs: Add how-to for `PwCalculationTools.get_scf_accuracy`
#930
sphuber
closed
1 year ago
0
Docs: Switch to using MyST Markdown
#929
mbercx
closed
1 year ago
2
Bump Python version for RTD build
#928
mbercx
closed
1 year ago
0
`PwCalculation`: refactor `parent_folder` validation
#927
mbercx
closed
1 year ago
6
`BasePwCpInputGenerator`: Remove superfluous validation
#926
mbercx
closed
1 year ago
7
Fix breaking changes `CHANGELOG.md`
#925
mbercx
closed
1 year ago
1
📚Docs: Switch to using MyST Markdown
#924
mbercx
closed
1 year ago
0
`PwBaseWorkChain`: Add outputs of final `PwCalculation` when failed
#923
mbercx
opened
1 year ago
4
Use proper validators instead of raising errors in `prepare_for_submission()`
#922
mbercx
opened
1 year ago
2
Devops: Add script to update `CHANGELOG.md`
#921
mbercx
closed
1 year ago
2
🚀 Release `v4.3.0`
#920
mbercx
closed
1 year ago
8
Protocols: Set `clean_workdir` default to `False`
#919
mbercx
closed
1 year ago
0
`EpwCalculation`: Allow restart from previous `epw.x` run
#918
mbercx
opened
1 year ago
0
`EpwCalculation`: Allow for restarts from previous `epw.x` runs
#917
mbercx
opened
1 year ago
0
Docs: Add documentation on restart usage and logic
#916
mbercx
opened
1 year ago
0
Protocols: Set default of `clean_workdir` to `False`?
#915
mbercx
closed
1 year ago
1
DevOps: Symlink ``CRASH`` and ``data-file.xml`` files, and reduce fixture file contents
#914
bastonero
closed
1 year ago
0
``PwCalculation``: add exit code and handler for ``scale_h`` error
#913
bastonero
closed
1 year ago
6
``PwBaseWorkChain``: improve diagonalization handler
#912
bastonero
closed
1 year ago
5
Having pw schema XML support all valide disk_io options
#911
unkcpz
closed
1 year ago
3
Docs: Fix the intersphinx URL of the AiiDA documentation
#910
sphuber
closed
1 year ago
0
Fix `cli` for hubbard inputs
#909
bastonero
closed
1 year ago
1
The schema needs to updated to support more disk_io settings
#908
unkcpz
closed
1 year ago
7
Periodicity: StructureData
#907
AndresOrtegaGuerrero
closed
1 year ago
1
`PwCalculation`: Fix restart validation for `nscf`/`bands`
#906
mbercx
closed
1 year ago
0
`PwCalculation`: Fix restart validation for `nscf`/`bands`
#905
mbercx
closed
1 year ago
0
`PwBaseWorkChain`: Remove `automatic_parallelization` input
#904
mbercx
closed
1 year ago
0
Devops: Update `pylint` version
#903
mbercx
closed
1 year ago
0
Protocols: Move all static work chain inputs to protocol
#902
mbercx
closed
1 year ago
14
Add more `exit_codes` to `PwCalculation`
#901
bastonero
closed
1 year ago
6
`README.md`: Fix Build Status badge to point to `ci` action
#900
mbercx
closed
1 year ago
1
HotFix: adding and parsing the ``CRASH`` file
#899
bastonero
closed
1 year ago
0
QE-Support: add latest pw qeschema
#898
bastonero
closed
1 year ago
1
Add new qeschema version for QE `v7.2`
#897
bastonero
closed
1 year ago
0
Periodicity
#896
AndresOrtegaGuerrero
closed
1 year ago
9
`XspectraCoreWorkChain`: Fix Oversight in `get_builder_from_protocol()`
#895
PNOGillespie
closed
1 year ago
5
Computer node don't have get_name attribute
#894
unkcpz
closed
1 year ago
4
Too many k-points in PDOS calculation
#893
giovannipizzi
opened
1 year ago
3
Added useful error message when the schema for pw.x or cp.x is missing
#892
rikigigi
closed
1 year ago
0
from_scratch for bands calculation
#891
unkcpz
closed
1 year ago
5
Retrieve and parse the `CRASH` file for `pw.x`
#890
sphuber
closed
1 year ago
0
Add test info to README
#889
superstar54
closed
1 year ago
3
Add Feature: `XspectraCrystalWorkChain`
#888
PNOGillespie
closed
1 year ago
2
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