pypi atomate2 0.0.6
v0.0.6

latest releases: 0.0.18, 0.0.17, 0.0.16...
2 years ago

New features:

  • cclib task document supporting virtually all popular molecular DFT codes out-of-the-box
    (@arosen93) [#64]

Enhancements:

  • Add mag_density to VASP output doc (@arosen93) [#65]
  • Double relax maker now supports two different Makers (@arosen93) [#32]

Bug fixes:

  • Store band structure efermi in CalculationOutput (@arosen93) [#66]
  • Support for VASP6 and latest pymatgen (@arosen93) [#75]
  • Fixed atomate2 version string.
  • Disabled orbital projections in the electron-phonon workflow.

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