Revert 47 bandstructure wf #49
Closed
Conversation
This file contains 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
…alcjobs Also fix extraction of ef value for bandstructure plot
This should fix the auto documentation of the API on readthedocs
Also remove core states in contour warning in kkr_startpot
Provide initial layout of aiida-kkr cmdline (CLI)
… SGE kind of schedulers
…E, slurm and pbspro machines.
…ing explanation and datatype, the removal of the 'remote_folder' from the output of the WC, using the conventional name 'Dos_intensity matrix -> BlochSpectralFunction', 'Energy_levels -> energy_points', To 'RCLUSTZ' to the bs_param, removal the k-mesh from the bs_param, changing the 'wf_option_default' to the normal specifications from the CLAIX18, to set the 'exit_codes' instead of the 'if_' condition, return exit_code instead of raising and Error in case the parent_workflow is not the WorkChainNode, fixning the error for the units of energy (eV, Ry), removing the unnecessary keyword 'BZDIVIDE', sending a report informing the structure of the unitcell, return the exit_codes fro the 'dos_run=Flase', fixining the energy units, removing the unneccessary function 'ev_To_Ry', renaming 'total_dos# to 'total_qdos'and 'num_dos_files' to the 'num_qdos_files', adding 'total_dos[:,0] = (total_dos[:,0]-ef)*eVscale' instead of 'total_dos[:,0] = total_dos[:,0]*eVscale - ef*np.ones(np.shape(total_dos[:,0]))', to make the 'eng_points' array immediately after the set of 'eng_points', to transform 'Dos_intensity matrix -> BlochSpectralFunction', 'Energy_levels -> energy_points' as convention, to rewrite the 'kkr_BS_wf' to 'kkr_bs_wc'.
Allowing SGE schedulers to use the plugin
Bandstructure wf
Bandstructure wf
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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.
No description provided.