Development of STM workchain #156
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- Allow to set energy range from input - Fix input of 'retrieve_kkrflex' - Cleanup in workflow
- Fix error where process gets stuck due to label being too long (255 max numbe rof chars) - Add possibility to use custom scanning positions via 'scan_positions' entry in 'tip_position' input dict
…to correctly generate the rotation matrices
…e impurity parser in the dos mode
- allow to set shapefun in voronoi calculation from input - set kkrflex_llyfac from wfac_renorm - minor bugfix in gf_writeout which can now also start from a voronoi run
…he correct np.array format if the key 'imp_cls' was alreday present
…ctly use the 'noco_angles' and assign these angles for the vacuum sites. Also a robustness update was made if the imp info is already in the cls format it is able to work with that
… a description for what they do
- fix offset position (removed modulo 1 in `tools/tools_STM_scan.py`->`get_r_offset`) - removed code duplication by `self.get_tip_position_dict(da, db)` in `workflows/kkr_STM.py` - corrected confusing names of functions (combine_potentials`->`combine_imp_info` and `combine_nodes`->`combine_potentials`) - corrected deduplication checking of cluster positions (`pos_exists_already` needed `clust_offset` input instead of position without layer offset)
…ew version of a helper function in the kkr_STM
- take care of edge case where Zimp is not a list but a number (happens for single impurity case without specification of imp_cls input) - fix renaming params_kkr_overwrite -> params_overwrite
… without embedding any sites
Update to latest released version
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## develop #156 +/- ##
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+ Coverage 59.41% 66.68% +7.26%
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Files 102 104 +2
Lines 14606 14850 +244
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+ Hits 8678 9902 +1224
+ Misses 5928 4948 -980 ☔ View full report in Codecov by Sentry. |
Taken from original location: JuDFTteam/judft_tutorials@89f6286
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