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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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[pre-commit.ci] pre-commit autoupdate
#213
pre-commit-ci[bot]
opened
1 year ago
1
ldaU functionality in BandDos-Workflow
#212
lokamani
closed
1 year ago
1
Add `options_inpgen` input to SCF workchain
#211
janssenhenning
closed
1 year ago
1
add slurm option in workflow for inpgen
#210
lokamani
closed
1 year ago
2
🚀 Release `2.0.0`
#209
janssenhenning
closed
1 year ago
2
Better CLI error messages for beginners
#208
Irratzo
closed
1 year ago
1
Set il dmanually
#207
RobinHilg
closed
1 year ago
0
pypi release for aiida-core v2
#206
chrisjsewell
closed
1 year ago
3
WC doesn't get resubmitted after atoms crash into each other
#205
RobinHilg
opened
1 year ago
0
WC doesn't get resubmitted for atoms spilling in vacuum
#204
RobinHilg
opened
1 year ago
1
DOS not plottable after calculation using plot_fleur()
#203
RobinHilg
opened
1 year ago
0
AiiDA 2.0 Support
#202
janssenhenning
closed
1 year ago
1
Add mypy type checking to pre-commit
#201
janssenhenning
closed
1 year ago
1
SCF Workchain: New AiiDA feature - Finish convergence via monitors
#200
janssenhenning
opened
1 year ago
0
Convergence Strategies SCF Workchain
#199
janssenhenning
opened
2 years ago
2
Support for charge density manipulations
#198
janssenhenning
opened
2 years ago
0
Revisit magnetic structure inputs
#197
janssenhenning
opened
2 years ago
0
Remove UUIDs from output dictionaries
#196
janssenhenning
closed
2 years ago
1
Check for existence before removing things for builder of next step
#195
PhilippRue
closed
2 years ago
1
Relax workchain crashes when `calc_parameters` not given
#194
PhilippRue
closed
2 years ago
0
Error in Spin Spiral calculation
#193
Sayan611
closed
1 year ago
1
✨ NEW: Workchain for calculating Green's functions
#192
janssenhenning
opened
2 years ago
1
Move SPEX file logic into `FleurCalculation`
#191
janssenhenning
closed
2 years ago
1
Support for SPEX
#190
anoopkcn
closed
2 years ago
1
Add option to avoid 1 node 1 MPI per node parallelization
#189
janssenhenning
closed
2 years ago
1
Remove modules/files that have been unused for quite a while
#188
janssenhenning
closed
2 years ago
1
Replace explicit `inpxml_changes` manipulation with using the `inpxml_changes` function
#187
janssenhenning
closed
2 years ago
1
More regression tests
#186
janssenhenning
closed
2 years ago
1
Improve out of memory/walltime error handlers
#185
janssenhenning
closed
2 years ago
1
Bugfix in SCF workchain with partially defined `force_dict`
#184
janssenhenning
closed
2 years ago
1
Fix bug in relax workchain
#183
PhilippRue
closed
2 years ago
2
Export cache update
#182
janssenhenning
closed
2 years ago
1
Also run workflow regression tests on aiida 2.0
#181
janssenhenning
closed
2 years ago
1
Add section to FleurCalculation docs about parallelization
#180
janssenhenning
closed
2 years ago
1
Deprecate `rel_to_abs`, `rel_to_abs_f`, `abs_to_rel` and `abs_to_rel_f`
#179
janssenhenning
closed
2 years ago
1
Miscelleanous Cleanup
#178
janssenhenning
closed
2 years ago
1
Update masci-tools to version `0.11.2`
#177
janssenhenning
closed
2 years ago
1
Remove `examples` folder
#176
janssenhenning
closed
2 years ago
2
FleurinpData cleanup
#175
janssenhenning
closed
2 years ago
0
BandDOS: Add automatic adjustments of numbands to reach given energy ...
#174
janssenhenning
opened
2 years ago
0
[pre-commit.ci] pre-commit autoupdate
#173
pre-commit-ci[bot]
closed
1 year ago
1
Update to `masci-tools` 0.10.0
#172
janssenhenning
closed
2 years ago
1
Easier `inpxml_changes` specification
#171
janssenhenning
closed
2 years ago
1
Allow etree.Elements in Fleurinpmodfier
#170
janssenhenning
closed
2 years ago
1
`plot_fleur` can easily produce unexpected plots for imported nodes
#169
janssenhenning
closed
2 years ago
1
Provide declarative way of building `inpxml_changes` input
#168
janssenhenning
closed
2 years ago
2
🚀 Release 1.3.1
#167
janssenhenning
closed
2 years ago
1
✨ NEW: Add `FleurinpData.convert_inpxml` leveraging the `inp.xml` converter from `masci-tools`
#166
janssenhenning
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#165
pre-commit-ci[bot]
closed
2 years ago
1
🚀 Release 1.3.0
#164
janssenhenning
closed
2 years ago
1
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