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Version 0.10.4

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@felipeZ felipeZ released this 26 Oct 09:11
· 422 commits to master since this release

New

  • Allow to compute both alphas/betas derivative couplings simultaneusly (#275)
  • Allow to compute multipoles for unrestricted calculations (#297)

Changed

  • Do not remove the CP2K log files by default
  • Do not remove the point folder wher ethe CP2K orbitals are stored

Fixed

  • Unrestricted Hamiltitonians name (#286)
  • Hamiltonian units (#290)
  • Schema error (#292)
  • Distribute Slurm to retrieve Hamiltonians (#296)