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Commits on Dec 15, 2022

• bugfix: fixed failing tests and disabled some WIP code

  

  sumpfaffe

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  40755d6

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Commits on Dec 14, 2022

• wavefunction: Make dict type annotation a generic type

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  wangenau

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  sumpfaffe

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  2fd45a5

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• Use libxc over xcfun in pyscf calculator

  

  wangenau

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  sumpfaffe

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  4e524a6

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• started to work on mol2 writer

  

  Johannes Steinmetzer

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  sumpfaffe

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• mod: further reststructuring of drivers/cluster.py

  

  Johannes Steinmetzer

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  sumpfaffe

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  a367b3b

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• fix: fragment filtering did not work

  

  Johannes Steinmetzer

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  sumpfaffe

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  63c0857

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• mod: allow interpolation in internals with given typed_prims

  

  Johannes Steinmetzer

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  sumpfaffe

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• mod: add ability to select cluster according to other reference residues

  

  Johannes Steinmetzer

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  sumpfaffe

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• add: driver to determine optimal bias for rmsd-restraint

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  Johannes Steinmetzer

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  sumpfaffe

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• add: restart argument for XTB calculator to reuse MOs

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  Johannes Steinmetzer

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  sumpfaffe

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• add: ability to create clusters saturated with link atoms from PSF and PDB files

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  Johannes Steinmetzer

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  sumpfaffe

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• mod: rx_mode -> rx_modes; supports now > 1 root

  

  Johannes Steinmetzer

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  sumpfaffe

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• add: simple psf parser

  

  Johannes Steinmetzer

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  sumpfaffe

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• fix: desired_eigval_structure evaluated to False too often

  

  eljost

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  sumpfaffe

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• add: flag 'check_eigval_structure' to check num. of neg. eigvals

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  Johannes Steinmetzer

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  sumpfaffe

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• add: ability to converge higher order saddle_points

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  Johannes Steinmetzer

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  sumpfaffe

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• add: second pivoted cholesky implementation

  

  Johannes Steinmetzer

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  sumpfaffe

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  eafa071

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• add: Shells.as_array() to export basis data to sympleint format

  

  Johannes Steinmetzer

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  sumpfaffe

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  eceb88e

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• add: ability to omit norm in Cartesian -> spherical transformation

  

  Johannes Steinmetzer

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  sumpfaffe

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• mod: updates to gto normalization functions

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  Johannes Steinmetzer

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  sumpfaffe

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• mod: shell objects now store several indices

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  eljost

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  sumpfaffe

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• mod: make make_py_func more flexible

  

  Johannes Steinmetzer

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  sumpfaffe

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• fix: create correct shell-object

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  Johannes Steinmetzer

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  sumpfaffe

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• mod: speed up boys evaluation

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  Johannes Steinmetzer

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  sumpfaffe

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• add: test for 2c2e- and 3c2e-integrals

  

  Johannes Steinmetzer

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  sumpfaffe

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• fix: typo

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  Johannes Steinmetzer

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• add: 2center2electron integrals

  

  Johannes Steinmetzer

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  sumpfaffe

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  cde10c7

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• mod: regenerate all integrals after evalf

  

  eljost

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  sumpfaffe

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• add: cart2sph conversion and evalf in integral generation

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  Johannes Steinmetzer

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  sumpfaffe

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• mod: made get_map for flexible

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  Johannes Steinmetzer

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  sumpfaffe

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• mod: zero small values in cart2sph conversion

  

  Johannes Steinmetzer

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  sumpfaffe

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  2bc9c77

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• add: improved integral generator

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  Johannes Steinmetzer

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  sumpfaffe

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• add: evaluator for 3c2el integrals

  

  eljost

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  sumpfaffe

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• mod: switch to more oop-like integral generation

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  eljost

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  sumpfaffe

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• add: 3center-2electron integrals

  

  Johannes Steinmetzer

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  sumpfaffe

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