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aiida-siesta 1.3.0

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@bosonie bosonie released this 08 Mar 08:19
· 51 commits to master since this release
v1.3.0
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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 SiestaCalulation 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.

Known bugs

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