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JuDFTteam
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aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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Update to masci tools 0.9.0
#163
janssenhenning
closed
2 years ago
1
✨ NEW: Add `FleurHubbard1WorkChain`
#162
janssenhenning
opened
2 years ago
1
Release planning
#161
janssenhenning
opened
2 years ago
0
Inpgen calculation: Support for profiles
#160
janssenhenning
closed
2 years ago
1
📚 DOCS: Include changelog
#159
janssenhenning
closed
2 years ago
1
Add `pyupgrade` hook
#158
janssenhenning
closed
2 years ago
1
Should the `examples` folder be removed?
#157
janssenhenning
closed
2 years ago
2
Package configuration cleanup
#156
janssenhenning
closed
2 years ago
1
Improve regression test maintainability
#155
janssenhenning
opened
2 years ago
0
Bump `masci-tools` requirement to `0.8.0` to support Max6
#154
janssenhenning
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#153
pre-commit-ci[bot]
closed
2 years ago
1
Reactivate CI workflow regression tests
#152
janssenhenning
closed
2 years ago
1
:sparkles: New WorkChain: `FleurCFCoeffWorkChain`
#151
janssenhenning
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#150
pre-commit-ci[bot]
closed
2 years ago
1
Add option for initially straight mixing in SCF workchain
#149
janssenhenning
closed
2 years ago
1
More userfriendly Workchain outputs
#148
janssenhenning
opened
3 years ago
1
[pre-commit.ci] pre-commit autoupdate
#147
pre-commit-ci[bot]
closed
3 years ago
1
Regression Tests Cleanup
#146
janssenhenning
closed
3 years ago
1
Exit code 11 within EOS WC when CreateMagnetic film is run using Au as substrate using distancesuggestion from MP
#145
RobinHilg
opened
3 years ago
2
Banddos workchain stalls if fleur code is not correctly labelled to be with HDF5
#144
janssenhenning
closed
2 years ago
0
Remove/Deprecate explicit xpath usage
#143
janssenhenning
closed
2 years ago
1
Expose ``clean_workdir`` input from Base workchains option to higher workchains
#142
janssenhenning
closed
2 years ago
1
Add flynt hook to pre-commit
#141
janssenhenning
closed
3 years ago
2
Refactor `plot_fleur`
#140
janssenhenning
closed
3 years ago
1
Inpgen calculation code replaced with the `write_inpgen_file` in masci-tools
#139
janssenhenning
closed
3 years ago
1
Banddos AiiDA data output
#138
janssenhenning
closed
3 years ago
1
Inpgen failure handling
#137
janssenhenning
opened
3 years ago
0
Replace `BaseRestartWorkChain` with implementation in `aiida-core`
#136
janssenhenning
closed
3 years ago
1
SCF workchain with inpgen and fleur code on different computers
#135
janssenhenning
opened
3 years ago
0
Docs: Document how to run a hybrid job
#134
broeder-j
closed
2 years ago
0
WC: banddosWorkChain support bandsData output
#133
broeder-j
closed
3 years ago
1
Add Fleur Orbital occupation control Workchain (LDA+U)
#132
janssenhenning
closed
3 years ago
1
Replace ``BaseRestartWorkChain`` with implementation in ``aiida-core``
#131
janssenhenning
closed
3 years ago
1
Expand regression tests
#130
janssenhenning
opened
3 years ago
0
check_kpts is not called when `FleurBaseWorkChain` is directly submitted
#129
janssenhenning
closed
3 years ago
3
Using aiida-fleur with develop versions of Fleur
#128
janssenhenning
opened
3 years ago
8
Improving/updating plot_fleur
#127
janssenhenning
closed
3 years ago
0
Merge develop into master for new release v.1.2.0
#126
broeder-j
closed
3 years ago
4
Merge strain workchain and banddos workchain
#125
broeder-j
opened
3 years ago
0
Spex
#124
broeder-j
closed
3 years ago
11
Spex
#123
broeder-j
closed
3 years ago
0
Update FleurBandDosWorkChain
#122
janssenhenning
closed
3 years ago
1
Changes necessary for aiida-core 2.0
#121
janssenhenning
closed
3 years ago
5
Towards AiiDA 2.0
#120
yakutovicha
closed
3 years ago
1
Bump flask-cors from 3.0.7 to 3.0.9 in /docs
#119
dependabot[bot]
closed
3 years ago
3
Delete xml utility
#118
janssenhenning
closed
3 years ago
2
Support for passing etree.Elements to modification methods
#117
janssenhenning
closed
2 years ago
0
Rework XML modification with new `masci-tools` functionality
#116
janssenhenning
closed
3 years ago
1
Replace "getter" function internals in FleurinpData with new functions from `masci-tools`
#115
janssenhenning
closed
3 years ago
1
sub_process_class was removed
#114
Tseplyaev
closed
3 years ago
1
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