8000 Release v3.0.4 · molmod/psiflow · GitHub
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v3.0.4
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@svandenhaute svandenhaute released this 13 Feb 18:18
· 401 commits to main since this release
v3.0.4
e8497a9
  • clean up CP2K interface by removing all pymatgen dependencies and using cp2k-input-tools
  • speed up Dataset manipulations with simple tricks
  • remove deprecated NWChem interface. Cluster calculations should be done through pyscf. In the near future, also ORCA will be supported
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