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aiida-siesta 1.0.1
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@bosonie bosonie released this 29 Jan 14:53
· 510 commits to master since this release
v1.0.1
26a799c

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

Improvements:

  • More robust SiestaBaseWorkChain

Known bugs

  • The calculation of bands is faulty when a relaxation with variable cell is performed in the same run. While the bands are parsed correctly, the corresponding kpoints are wrongly assigned. This applies to SiestaCalculation, SiestaBaseWorkChain and all the other workchains.

For developers:

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