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Commits on Apr 11, 2023

• Merge pull request eljost#245 from eljost/dependabot/pip/cryptography-39.0.1

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Commits on Feb 24, 2023

• Merge pull request eljost#246 from sheepforce/nix

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Commits on Feb 10, 2023

• Merge pull request eljost#244 from bapride11/dftd3

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Commits on Feb 3, 2023

• Merge pull request eljost#231 from lgtm-migrator/codeql

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Commits on Jan 26, 2023

• fix: removed nix call in pythonapp.yml

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• Merge pull request eljost#225 from sheepforce/nix

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Commits on Jan 18, 2023

• Merge pull request eljost#241 from eljost/pyscf-test-fix

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Commits on Jan 17, 2023

• Merge pull request eljost#240 from eljost/dependabot/pip/future-0.18.3

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• Merge pull request eljost#238 from eljost/dev

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• Update issue templates

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Commits on Jan 10, 2023

• Merge pull request eljost#236 from eljost/dependabot/pip/setuptools-65.5.1

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• Merge pull request eljost#232 from eljost/dependabot/pip/certifi-2022.12.7

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• Merge pull request eljost#235 from eljost/dev

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Commits on Dec 16, 2022

• Merge pull request eljost#234 from eljost/dev

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Commits on Dec 14, 2022

• fix: desired_eigval_structure evaluated to False too often

  

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• mod: shell objects now store several indices

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• mod: regenerate all integrals after evalf

  

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• add: evaluator for 3c2el integrals

  

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• mod: switch to more oop-like integral generation

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• add: ESP evaluation

  

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• mod: extracted Shells/Wavefunction creator methods

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• mod: refactored DQ-Dia/FB-Loc. to use same set of funcs

  

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• mod: expect quadrupole moment trace in dq_dia

  

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• add: quadrupole (transition) moments and multipole cleanup

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• mod: moved integral-modules into separate subdir

  

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• add: diagonal of quadrupole moment integral matrix

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• mod: renamed some ORCA parser functions

  

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• add: foster-boys localization

  

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• mod: simplified templates in jmol-wrapper

  

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• add: cube parser/writer

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Commits on Dec 5, 2022

• Merge pull request eljost#228 from eljost/layeropt

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• fix: update github action versions in pythonapp.yml

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• Merge pull request eljost#229 from eljost/dependabot/pip/pillow-9.3.0

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Commits on Nov 19, 2022

• add: required kwargs for dumping in LayerOpt

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• mod: define less internals with frozen atoms

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