Aiida-fleur

Latest version: v1.3.1

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1.1.0

- support of Fleur Max4 version (release branch)
- make use of namespaces for nested workchains
- inputs for the workchains are checked more strictly
- exit codes are organised and consistent
- FleurRestart workchain: automatic parallelisation is able to make OMP threading
- new: BaseRelax workchain wrapping RelaxWorkChain and fixes its failures
- new: CreateMagnetic workchain that creates relaxed film structure
- increased unit test coverage for tools and utilities
- code clean-ups, pylint score increased to 7.49

1.0.0b5

- added magnetic workchains
- added geometry optimisation (relax) workchain
- implemented the use of exit codes
- added FLEUR restart workchain
- integrated new Fleur input schema files
- other improvements of the workchains and calculations
- code clean-ups, documentation updates

1.0.0a

0.6.0

release for MaX virtual machine, not so well testet, but used in production mode. some things are currently half done
- added CI
- added basic tests, coverage still bad, but tests if plugin is installed right
- added MANIFEST
- fixed fleur_schema isssued if installed as python package (with manifest)
- integrated the new Fleur schema files
- bunch of new utiltity
- advancements of workflows
- correction of AiiDA graphs of most workchains, Quick and dirt, still unclear what is the right way to do these things, aiida_core still changes
- increased pylint score from 0 to >5

0.5.0

Merge with advanced workflow repo
- this included the corehole and inital corehole workflow as well calculation of formation energies
Therefore this is the first public released verison of them with in MaX
- all the utility of the corelevel repo is now under aiida_fleur/tools

0.4.0

- further improvment of scf, eos and other workchains
- a workchain delta form calculation a delta value, or performing calculation on the delta structures or a group of structures in a single shot
- lots of new utilty methods for structure dealings, fleur parameters and so on
- lots of bugfixes
- new system for the schema files, user does not has to add aiida-fleur to pythonpath or hack the schema paths.
- added new tests, submission tests and standard fleur tests
- first documention online, still very rusty still some issues there (stay with local one)

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