aiida-kkr -

Check the full changelog for important changes: https://github.com/JuDFTteam/aiida-kkr/compare/v2.1.0...v2.3.1

- Python
Published by PhilippRue about 1 year ago

aiida-kkr - v2.1.0

Important changes: - add support for BdG calculations in impurity code - add imp_BdG workflow - some bugfixes - allow to deactivate SOC in impurity run with new solver - update tests to aiida-core v2.3.0 - update dependencies - improve LDA+U capabilities

- Python
Published by PhilippRue over 2 years ago

aiida-kkr -

- Python
Published by PhilippRue almost 3 years ago

aiida-kkr -

- Python
Published by PhilippRue over 3 years ago

aiida-kkr -

- Python
Published by PhilippRue over 3 years ago

aiida-kkr - Bugfixes

Fixes for bugs #25 and #27

- Python
Published by PhilippRue about 6 years ago

aiida-kkr -

- Python
Published by PhilippRue about 6 years ago

aiida-kkr - Release for aiida-core v1.0.0

- Python
Published by PhilippRue over 6 years ago

aiida-kkr - Fix pypi publishing

Fixed publishing step to pypi (poetry forgot about the entrypoints).

- Python
Published by PhilippRue almost 7 years ago

aiida-kkr - Unification of workflow input nodes

Important changes:

• consistent naming conventions for workflow input nodes:
  • computer options: options (respective entries are always: 'queue_name', 'resources', 'max_wallclock_seconds', 'custom_scheduler_commands' , 'use_mpi')
  • names for JuKKR code input nodes : kkr (KKRhost), voronoi, kkrimp
  • if there is only one RemoteData input node for the workflow, the name should be remote_data, for more than one: remote_data_{...}
  • general workflow parameter input nodes should always be named wf_parameters
  • the impurity information node for impurity embedding is always named impurity_info
• consistent naming conventions for workflow output nodes:
  • general information about the workflow run should be stored in a workflow_info ParameterData node
• fix auto tests

- Python
Published by PhilippRue almost 7 years ago

aiida-kkr - major improvements

Important changes:

• use aiida-core==1.0.0a4 prerelease
• added KKRimp workflows
• added eos workflow
• added plot_kkr
• aiida-kkr now returns exit codes
• fixed dependencies and improvements to auto deploy to pypi

- Python
Published by PhilippRue almost 7 years ago

aiida-kkr - upgrade to aiida-core v1.0

Important changes: * use new workflow engine (aiida-core v1.0) * working version of KKRimp calculation * non-aiida dependent functions (parser functions etc) replaced by masci-tools dependency

Broken: * calculation importer due to changes in aiida-core (e.g. see https://github.com/aiidateam/aiida_core/issues/1892)

- Python
Published by PhilippRue about 7 years ago

aiida-kkr - include Jij extraction

Important changes: - add JIJRAD, JIJRADXY, JIJSITEI and JIJSITEJ to kkrparams to be able to write Jij input - fix KKRimporter for Jij mode

- Python
Published by PhilippRue over 7 years ago

aiida-kkr - aiida-KKR with KKRimp plugin

Important changes: - better documentation - first working version of KKRimp plugin - VCA functionality in KKRcode plugin - qdos option for bandstructures in KKRcode plugin

- Python
Published by PhilippRue over 7 years ago

aiida-kkr - First release of AiiDA-KKR

This release includes: 1. AiiDA plugin for the voronoi construction of space-filling, atom centered cells. 2. AiiDA plugin for the Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces (kkr) 3. It comes with an kkrimporter calculation importer 4. Some first basic workchains.

For information on the KKR-code see: www.judft.de

- Python
Published by broeder-j almost 8 years ago