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aiida-siesta 1.2.0
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@bosonie bosonie released this 21 May 16:14
· 110 commits to master since this release
v1.2.0
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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.

Known bugs

  • The Equation of State WorkChain crashes if the structure contains sites with same symbol but different name.
  • The SiestaBaseWorkChain ignores the LUA inputs.
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