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Commits on Apr 20, 2023

• started on VOTCA interface as ORCA copy

  MarijnKoot

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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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  eljost

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Commits on Mar 4, 2023

• fix: update cachix/install-nix-action from v18 to v20

  

  Johannes Steinmetzer

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  eljost

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Commits on Mar 1, 2023

• fix: removed mentions of deprecated np.float´

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  Johannes Steinmetzer

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  Johannes Steinmetzer

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Commits on Feb 24, 2023

• Merge pull request eljost#246 from sheepforce/nix

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  eljost

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• nix: update flake

  sheepforce

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Commits on Feb 10, 2023

• Merge pull request eljost#244 from bapride11/dftd3

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  eljost

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Commits on Feb 9, 2023

• Code cleanup.

  greghjones

  committed
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Commits on Feb 8, 2023

• build(deps): bump cryptography from 36.0.1 to 39.0.1

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  dependabot[bot]

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Commits on Feb 3, 2023

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

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  eljost

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• Add documentation for DFT-D3.

  greghjones

  committed
  de1f313

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• Initial bugfixes for DFT-D3.

  greghjones

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  fb4ad25

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• Use passed geom rather than shoehorning in atoms.

  greghjones

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• Initial code for DFT-D3 as an external potential.

  greghjones

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Commits on Jan 27, 2023

• fix: nix flake update to fix failing nix pipeline

  

  Johannes Steinmetzer

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Commits on Jan 26, 2023

• fix: removed nix call in pythonapp.yml

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  eljost

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• Merge pull request eljost#225 from sheepforce/nix

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  eljost

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Commits on Jan 24, 2023

• ci/cd: remove gitlab ci

  sheepforce

  committed
  db49d50

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• nix: add envrc development environment

  sheepforce

  committed
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• nix: update flake lock, sanitise container builders

  sheepforce

  committed
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Commits on Jan 18, 2023

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

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  eljost

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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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  eljost

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• Merge pull request eljost#238 from eljost/dev

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  eljost

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• build(deps): bump future from 0.18.2 to 0.18.3

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  dependabot[bot]

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• fix: allow running tests w/o installed PySCF

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  Johannes Steinmetzer

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  d8740ef

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• Update issue templates

  eljost

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Commits on Jan 10, 2023

• add: !deg yaml constructor

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  Johannes Steinmetzer

  committed
  fb65d30

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• mod: make order of typed internals deterministic

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  Johannes Steinmetzer

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• improved: scan-documentation

  

  Johannes Steinmetzer

  committed
  25235e4

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

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  eljost

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

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  eljost

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• Merge pull request eljost#235 from eljost/dev

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  eljost

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Commits on Dec 27, 2022

• build(deps): bump setuptools from 60.10.0 to 65.5.1

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  dependabot[bot]

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Commits on Dec 21, 2022

• add: parsing of ORCA .cis files for spin-flip

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  sumpfaffe

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Commits on Dec 16, 2022

• Merge pull request eljost#234 from eljost/dev

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  eljost

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