Dev vasp kpointsopt#3
Open
the-hampel wants to merge 3 commits intoTRIQS:unstablefrom
Open
Conversation
Convert KPOINTS_OPT/LOCPROJ_OPT data into dft_bands_input with strict shell matching and optional cfg-driven PLO transforms so VASP bands can be consumed like other DFT backends. Auto-detect KPOINTS_OPT data during convert_dft_input, add dedicated SVO bands tests, and include minimal reproducibility inputs (INCAR/POSCAR/KPOINTS/KPOINTS_OPT/plo.cfg plus vaspout.h5) while suppressing confusing density/local-H diagnostics on the bands path.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Convert KPOINTS_OPT/LOCPROJ_OPT data (along kpath) into dft_bands_input as it is possible for Wien2k and Elk. Auto-detect KPOINTS_OPT data during convert_dft_input.
Add dedicated SVO bands tests, and include minimal reproducibility inputs (INCAR/POSCAR/KPOINTS/KPOINTS_OPT/plo.cfg plus vaspout.h5).
Warning: this is based on a non released VASP version. So reproducibility of the provided vaspout.h5 is limited.