Changelog

v.2.0.0

First release with official support for AiiDA version 2.0. Support for AiiDA 1.X is only available with releases from the 1.X series of aiida-fleur. Dropped python 3.7 support. Added support for python 3.11.

Breaking changes

The entries last_calc_uuid from output dictionary of FleurSCFWorkChain and last_scf_wc_uuid from FleurRelaxWorkChain are removed. Reasoning for this is that having UUIDs in the output dictionary makes it impossible to take advantage of AiiDA’s caching mechanism. Both workchains expose the relevant outputs of the under the namespaces last_calc and last_scf respectively
Several input/output port changes:
- FleurBandDOSworkChain: Removed last_calc_retrieved, replaced with namespace banddos_calc
- FleurBaseWorkChain: Removed final_calc_uuid
- Adjusted name of output dictionary to the naming schema output_<wc_abbrev>_wc_para: FleurDMIWorkChain, FleurMAEConvWorkChain, FleurSSDispWorkChain, FleurSSDicpConvWorkChain
- FleurSCFWorkChain: Removed last_fleur_calc_output. Is available under last_calc.output_parameters
- Ports for generic FleurinpData are renamed to consistently be fleurinp. Affects FleurCalculation, FleurinputgenCalculation, FleurBaseWorkChain

Expired Deprecations

FleurinpModifier: Removed compatibility with old method names/behaviour before introducing masci-tools
FleurinpData: Removed get_tag. Use load_inpxml and any evaluation routine afterwards instead
Coordinate conversion functions abs_to_rel, etc., These are available in masci-tools
Removed constants module. Now only available in masci-tools

Improvements

New workchain FleurRelaxTorqueWorkChain for relaxing non-collinear magnetic configurations
Fixes in DFT+U handling
- FleurCalculation: added fleurinp_nmmpmat_priority key to settings to control from where to take the n_mmp_mat file if it’s in the fleurinp and parent_folder input
- Fixed several errors in orbcontrol workchain when handling non-converged/failed calculation
- Added inputs to orbcontrol to restart from intermediate charge densities
Added inpxml_changes contextmanager for easier creation of the workflow parameters input of the same name

from aiida_fleur.data import inpxml_changes

wf_parameters = {}

with inpxml_changes(wf_parameters) as fm:
  fm.set_inpchanges({'kmax': 4, 'itmax': 100})
  fm.set_species('all', {'mtsphere': {'radius': 3}})

print(wf_parameters['inpxml_changes']) #now contains the list like before

v.1.3.1

release compatible with AiiDA-core 1.3.0+

Fix for masci-tools dependency constraint. The constraint would previously reject the next minor version of masci-tools (i.e 0.10.0)
Small fixes in zenodo metadata
Added convert_inpxml method to FleurinpData to convert to different file versions

v.1.3.0

release compatible with AiiDA-core 1.3.0+

Guraranteed support for Fleur versions up to Max6
Dropped support for python 3.6
Added CFCoeff Workchain for calculating 4f crystal field coefficients
General Improvements of Forcetheorem workchains, allow switching kpoints for force theorem calculations
General Improvements of Orbcontrol workchain, allow starting from structure/charge density without SCF workchain
Added support for inpgen profiles
Refactored BaseFleurWorkChain; switched implementation of BaseRestartWorkChain from aiida-fleur to implementation provided by aiida-core
Added support for starting SCF Workchain with first calculation using straight mixing either for the charge density or the DTF+U density matrix

v.1.2.1

release compatible with AiiDA-core 1.3.0+

General improvements for CreateMagnetic workchain and related methods
Added OrbControl workchain
FleurBandDosWorkchain provides AiiDA BandsData for bandstructure calculations and XyData for DOS calculations as outputs
General Improvements to plot_fleur function, e.g. can now visualize FleurBandDosWorkChain

v.1.2.0

release compatible with AiiDA-core 1.3.0+

possibly ready for aiida-core 2.0.0

supports Fleur MaXR4 and MaXR5 versions with new inpgen MaXR4 requires providing versions in the code nodes
Some features relying on the id in the inpgen files, may be broken by the new inpgen interface change when using MaXR5.1
Added support for GW calculations with Spex, and the Strain workchain
Major code refactoring, moving all xml tools to masci-tools (therefore requires masci-tools >=0.4.8)
Also all file parsers are overworked and moved to masci-tools
Work over of the BanddosWorkChain.
FleurinpData now consistently supports more included xml files (kpts.xml, sym.xml, …)
Added new modification functions to the FleurinpModifier for kpoint manipulation for Max5

v.1.1.4

release compatible with AiiDA-core 1.3.0

still support of Fleur MaXR4 version with inpgen
Does not support yet Fleur MaXR5 and new inpgen
Fixed numpy dependency issue with aiida-common-workflows and quantum mobile

v1.1.3

release compatible with AiiDA-core 1.3.0

still support of Fleur MaXR4 version with inpgen
Does not support yet for Fleur MaXR5 and new inpgen
Set_kpoints was moved from fleurinp to fleurinpmodifier
Break_symmetry of a structure was refactored
Implemented feature in fleurinputCalculation to set significant figures
Implemented feature scf can now use default queues specified in code extras
First implementation of relax type None, which cases the relax workchain to skip the relaxation, becoming a usual scf wc, which might make it easier to switch relaxation on and off in other workchains.
Fleur parser parses now the total magnetic moment of the cell
Introduced common constants, for bohr and htr, increased precision
Command line interface (CLI) aiida-fleur with various functionalities exposed
For devs: Increased test coverage, codecov is now added to CI and linked to badge removed some older outdated code

v1.1.2

release compatible with AiiDA-core 1.3.0

still support of Fleur MaX4 version (release branch) with inpgen
downdgraded aiida-core dependency, do release does not depend on aiida-testing
Added userfriendly LDA+U support
SCF workchain can generate kpoints from a given density
Base fleur has now time limit error handler
Relax workchain can now run a final scf
Update documentation for corehole, initial CLS and create magnetic workchains
Various bug fixes and robustness improvements of magnetic workchains
For devs: Enforced pre-commit, tests dir moved out of source

v1.1.1

release compatible with AiiDA-core 1.4.0

still support of Fleur MaX4 version (release branch) with inpgen
bugfixes and other general improvements
new: BandDos workchain: workchain for Band and DOS calculation using the new Fleur BandDOS file
basic workchains are now cachable, by moving cf out of workchains
first calcjob and workchain regression tests for outside CI env
provenance of the result nodes of magnetic workchains is fixed
corehole and initial_cls workchain are fixed and working
exit codes for inpgen parser

v1.1.0

release compatible with AiiDA-core 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

v1.0.0a

release compatible with AiiDA-core 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

v0.6.0

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

v0.5.0

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

v0.4.0

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)

v0.3.0

Merge with workflows repo

the second repository with basic workflows was merged into the plugin repostitory.
Afterwards the repo was renamed from aiida_fleur_plugin to aiida-fleur

Installation (new aiida plugin system):

everything is now pip installable (pip install -e .) (not yet on pypi) Therefore the files do not have to be copied anymore into the aiida_core source folder (make sure to add the aiida-fleur folder to your PYTHONPATH variable)
all modules are now importet from the aiida_fleur folder (example ‘from aiida.tools.codespecific.fleur.convergence import fleur_convergence’ -> ‘from aiida_fleur.workflows.scf import fleur_scf_wc)

Renaming

In the process (and due to the entry points some things have to be renamed) The plugin in aiida (fleur_inp.fleur -> fleur.fleur; fleur_inp.fleurinp -> fleur.fleurinp; fleur_inp.fleurinputgen -> fleur.inpgen)

Workflows

some fine tuning of workflows. Naming scheme was introduced.
Some first error catching and controlled shutdown (because of new AiiDA features).
added consistent through all workflows the ‘serial’ key in wf_parameter nodes, which will turn of mpi.
scf now uses minDistance and passes the walltime to fleur by default.

Dokumentation

Due to the new plugin system of AiiDA the Dokumentation is now online on read-the-docs. (so far incomplete because of old AiiDA version on pypi) We still recommend to take a look at the docs in the repo itself (ggf build it)

Utils

read fleur cif folder does not break the proverance any more

Further stuff

0.28 Fleur schema added to aiida-fleur

v0.2.0 tutorial version

Version for used at the MAX AiiDA-fleur tutorial in May 2017

Dokumentation

added some basic explainations pages beyond the pure in code docs

Tests

added basic tests of Fleur itself and tests for submission

Ploting

There is a plot_methods repo on bitbucket which has methods to visualize common workflow output nodes.

Workflows

first basic working workflows available
some common workflow stuff is now in common_fleur_wf.py

Fleurmodifier

Introduction of the Fleurinpmodifier class, to change fleurinp data

Fleurinp data

restructureing of fleurinp data and Fleurinpmodifier, moved most xml methods into xml_util
plus added further xml routines and rough tests.

v0.1 Base commit

Moved everything von bitbucket to github

Dokumentation

-Basic docs available locally

Installation

provided copy_files script to copy the plugin files into AiiDA folder

Workflows

Some basic sketches of basic workflows available (working AiiDa workflow system just released)i