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This repository was archived by the owner on Jun 3, 2025. It is now read-only.
This repository was archived by the owner on Jun 3, 2025. It is now read-only.

Add default basis set (TZVP_REV2) #3

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@blokhin

Please, could we have TZVP_REV2 enabled by installer from the beginning?

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  1. blokhin commented on Feb 11, 2020

    @blokhin
    MemberAuthor

    NB

    root@aiida-new:~/mpds-aiida/TZVP_REV2# verdi data crystal uploadfamily --name=TZVP_REV2
    -/usr/local/lib/python3.7/dist-packages/aiida/orm/nodes/node.py:1004: AiidaDeprecationWarning: the `use_cache` argument is deprecated and will be removed in `v2.0.0`
      'the `use_cache` argument is deprecated and will be removed in `v2.0.0`', AiidaDeprecationWarning
    Basis set files found: 47, out of them uploaded: 47 (for elements: Ag, Al, As, B, Be, Br, C, Ca, Cd, Cl, Co, Cr, Cu, F, Fe, Ga, Ge, H, I, In, K, Li, Mg, Mn, Mo, N, Na, Nb, Ni, O, P, Pd, Rb, Rh, Ru, S, Sb, Sc, Se, Si, Sr, Te, Ti, V, Y, Zn, Zr) to basis family TZVP_REV2```
    
  2. ansobolev commented on Feb 12, 2020

    @ansobolev
    Collaborator

    Where from?

  3. blokhin commented on Feb 22, 2020

    @blokhin
    MemberAuthor
  4. blokhin commented on Mar 24, 2020

    @blokhin
    MemberAuthor
  5. blokhin commented on Aug 25, 2020

    @blokhin
    MemberAuthor
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