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This reverts commit 7941d81.
This reverts commit 0e6c0e2.
This reverts commit 7941d81.
This reverts commit a1a8d3e.
specific to transl_inv_full case. Change history too complex to explicity revert
previous test sources were generated with the sorted bk vectors, which change was since regressed
wann_phases() in Stengel Spalding case needs to be tested new benchmark required for testw90_knbo3_higher_stengel_spaldin test this commit causes combination of keywords to be an error
Signed-off-by: Cristian Le <cristian.le@mpsd.mpg.de>
replace fortran binary spn test data with portable ascii
…etry - as they are now only used with the site symmetry path
i.e. incorrect behaviour when ifx combined with (GCC compiled) Openblas fix replaces zdotc function (return result passing being the problem) with zgemv subroutine
avoid Intel/GCC BLAS ABI incompatibility by avoiding blas functions
all k-points assigned to rank 0, serialising the calculation instead of curent duplication. corrects a bug that non-root ranks did not have a copy of the default dist-k distribution array.
The projectability-windows banner again reports the disentangled window as [dis_proj_min, 1.0], as on develop: frozen high-projectability states are part of the disentanglement window (PR #650 review). The testw90_graphene_pdwf benchmark is restored to the develop version and the testw90_graphene_dis_proj_auto benchmark regenerated. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
- dis_proj_min/dis_proj_max no longer have default values: they are either set explicitly or determined automatically - explicit thresholds disable the (defaulted) automatic thresholding; combining them with an explicit dis_proj_auto = .true. is an input error - dis_froz_proj with automatic thresholding disabled requires both thresholds; providing only one of them is an input error - dis_proj_auto without dis_froz_proj is no longer an error (it simply has no effect) - dis_proj_auto_classes is renamed to dis_proj_auto_num_classes, and the local flags recording which projectability keywords were provided are given descriptive names - documentation, parameter tables and CHANGELOG updated; the CHANGELOG entry is shortened to match the style of existing entries Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
The looser omegaI/omegaOD tolerances were the only inline tolerance override in jobconfig; they now live in userconfig as a named program section, as for the other tests that need non-default tolerances. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Automatic thresholds for projectability disentanglement (`dis_proj_auto`)
"or later" was missing in the license update description
Update CHANGELOG.md with correction to license update
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Let me add #663 also--these are simply corrections and belong in this release. |
fix(docs): fix parameter tables and add pre-commit check
update CHANGELOG
mostofi
approved these changes
Aug 27, 2026
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