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CHANGELOG.md

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Changelog

v2.0.0

Version compatible with aiida-core>=2.0.0,<3.0.0.

Improvements

  • Added support to aiida-core>=2.0.0.

For developers

  • Moved to flit for build and distribution of the package.

v1.4.0

Version compatible with aiida-core>=1.3.0,<2.0.0.

Improvements

  • Introduce several workchains to help the optimization of basis sets.

For developers

  • Introduces dependences on aiida-optimize.
  • It is supposed to be the last release before moving the development to 2.0.x (that will be compatible with aiida-core>=2.0.0 only).

v1.3.0

Version compatible with aiida-core>=1.3.0,<2.0.0.

Improvements

  • Introduce dedicated support for optical calculations. In particular, dedicated inputs are created for the SiestaCalculation and SiestaBaseWorkChain. Moreover a EpsilonWorkChain workchain is created to automatically obtain the electronic contribution to the static dielectric constant.
  • Introduce SiestaBaseNEBWorkChain, the core building block for the creation of workflows that enable the search of the Minimum Energy Pathway (MEP) connecting two local minima of the potential energy surface through the Nudge Elastic Band (NEB) method.

Bug fixes

  • Clarify units of stress.
  • The SiestaBaseWorkChain now correcty handle LUA inputs.

v1.2.0

Version compatible with aiida-core>=1.3.0,<2.0.0. Support for python 3.6 has been dropped.

Improvements

  • Enable LUA interface to SIESTA. New inputs have been introduce to activate LUA control over siesta calculations.
  • Access to the sisl functionalities, since sisl is now dependency of this package.
  • Introduction of the IonData data type that host the entity that in siesta terminology is called “ion”. An "ion" packages the set of basis orbitals and KB projectors for a given species and therefore can be use in substitution of the pseudo and basis inputs. An IonData node is also returned in output for each species of the calculation so to help the improve the tracking of used orbitals and KB projectors. From an IonData instance, the list of orbitals of the calculation can be easily accessed in the form of SislAtomicOrbitals.
  • Migration to the use of the aiida-pseudo package for the management of pseudo data types and families. The development on the the support for pseudopotentials types has been centralized in an external package. The use of aiida-siesta custom classes PsmlData and PsfData has been deprecated and will be remove in version 2.0.0.

Bug fixes

  • Fixed the atom heuristic selection of basis in the protocol system

For developers

  • Heavy refactoring to take advantage of the aiida-core validators system.
  • Start reorganization of folders. Especially moved the location of the protocols system and of tkdict features.
  • Updated dependencies of tests and pre-commits.

v1.1.1

Version compatible with aiida-core>=1.3.0,<2.0.0.

Improvements

  • Improvement in the BandGapWorkChain. A new feature has been introduced: when no bandskpoints are set in input, the workchain automatically calculates the bands using a k-space path automatically selected by SeeK-path. In particular, if a molecular dynamics run was also requested (usually a relaxation), the dynamics is run first and the bands are calculated on a separate Siesta run. This allows to select the k-space path for bands automatically using the output structure. When the bandskpoints is selected in input, the behavior is the same of previous versions.
  • Added an output of the SiestaSequentialConverger listing, if any, the unconverged parameters. More explicit warnings are returned when a parameter does not converge.
  • A tutorial is now available in the documentation, covering the submission of simple siesta calculations, the use of protocols, the use of the iterator/converger workchains and a simple example on how to create custom workchains.

Bug fixes

  • A bug was reported regarding the wrong selection of the kpoints path for bands when a relaxation with variable cell was also requested. The energy values were correct, but the distance between kpoints was not corresponding to the one of the Siesta file ".bands". The bug is now fixed.
  • The method inputs_generator().get_inputs_dict (available for SiestaCalculations and all the workchains in the package) had a minor bug. In case the kpoints or bandskpoints were not requested, the dictionary was anyway returning items for "bandskpoints" and "kpoints" with value "None". This has been fixed. The method inputs_generator().get_filled_builder was instead correct.
  • A bug was leading to the failure of SiestaSequentialConverger in case one of the parameters to converge in the sequential process was not reaching convergence. It is now fixed and, in addition, an output listing the unconverged parameters has been added.

For developers

  • Set up a nightly built in GitHub actions that tests the plugin (run all its tests) against the develop branch of aiida-core.
  • The BandGapWorkChain has been refactored almost entirely.
  • The abstract class SequentialConverger has been modified to fix the bug of SiestaSequentialConverger described above.

v1.1.0

Version compatible with aiida-core>=1.3.0,<2.0.0. Previous versions of aiida-core do not have a working BaseRestartWorkChain, which is the building piece of many workchain in aiida-siesta. Support for python 2.7 and python 3.5 has been dropped.

Improvements

  • Extend the STMCalculation to work with modern versions of the "plstm" code. Included support for spin options.
  • Improved the Siesta parser to recognize more siesta errors.
  • Refactoring of the SiestaBaseWorkChain to make use of BaseRestartWorkChain from aiida-core, added a more complete errors handling.
  • Substitute the bands workchain with the BandGapWorkChain. No parameter is assumed inside the workchian ("protocols" are moved outside).
  • Change the STMWorkChain. No parameter is assumed inside the workchain and it has been extended to support all the modes and spins options for STM calculations.
  • Introduce several new workchains: SiestaIterator, SiestaConverger, SiestaSequentialConverger and EqOfStateFixedCellShape.
  • Introduce the "protocols" system, that suggests inputs for AiiDA workchains based on the structure under investigation and a "protocol" string.
  • Add several examples about new features, workchains and the protocol system.
  • Expanded the documentation.

For developers

  • Introduce a complete set of unitests.
  • Introduced proper CI with GitHub actions, including pre-commit requirements.
  • Improved the FDFDict: more methods and a behavior more similar to a python dictionary.
  • Refactoring of PsmlData and PsfData classes to use new Group feature of aiida-core.

v1.0.1

Version compatible with aiida-core>=1.0.0,<2.0.0

Improvements

  • More robust SiestaBaseWorkChain.

For developers

  • Avoid the re-setting of Siesta filepaths via spec.inp.
  • Fix obsolete call and input attributes in SiestaBaseWorkChain.
  • Remove obsolete files in several places.
  • Raise exception in parser if XML file is faulty.

v1.0.0

This version is the first release of aiida-siesta that is compatible with aiida-core 1.0.0. Previous versions of aiida-core are not compatible with this release.