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

v1.1.13: Merge pull request #117 from JuDFTteam/develop

Release 1.1.13

v1.1.12: Merge pull request #109 from JuDFTteam/develop

Next release

v1.1.11.post1: Remove aiida-testing dependency from testing extras

Otherwise upload tp pypi fails

Bugfixes

Fixes for bugs #25 and #27

Merge branch 'develop', drop python 3.4 support, bumpversion -> v1.1.10

Dropped support for python 3.4 since the latest AiiDA-core requires graphviz==0.13 which is not available there

Release for aiida-core v1.0.0

v1.1.9

Merge branch 'develop', bumpversion -> v1.1.9

Fix pypi publishing

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

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

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