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Commits on Sep 29, 2025

• forces are minus gradients dummy..

  pdobbelaere

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Commits on Sep 3, 2025

• Merge pull request #91 from pdobbelaere/orca

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• test_reference tweaks

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• Update reference.py

  pdobbelaere

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Commits on Sep 1, 2025

• Update local_test.yaml

  pdobbelaere

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  d1d7e6c

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• fix logging

  pdobbelaere

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  721c6c6

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Commits on Aug 12, 2025

• fix

  pdobbelaere

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Commits on Aug 11, 2025

• Update pyproject.toml

  pdobbelaere

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• Update pyproject.toml

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  85b4ace

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• fix?

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  57239f1

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• bugfix

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  fa118f6

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• add dummy reference for tests

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• Update test_reference.py

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• update/fix tests

  pdobbelaere

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  cba1b47

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• restructure

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• orca refactor

  pdobbelaere

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• cp2k refactor

  pdobbelaere

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• gpaw refactor

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• reference refactor

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• Turn D3 dispersion into a function/hamiltonian

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  pdobbelaere

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Commits on Aug 5, 2025

• Update __init__.py

  pdobbelaere

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  356b10c

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• orca

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  084e6fe

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• cp2k rework

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• reference rework

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Commits on Aug 1, 2025

• bugfix 2

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  127a13e

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• bugfix

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  654e7c6

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• moarca

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• rudimenary orca implementation

  pdobbelaere

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  147bf97

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Commits on Jul 31, 2025

• separate psiflow reference handling code from actual reference code

  pdobbelaere

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Commits on Jun 30, 2025

• remove debug prints

  pdobbelaere

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• Merge pull request #90 from pdobbelaere/replica-exchange

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Commits on Jun 27, 2025

• oopsie 2

  pdobbelaere

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• fixing an oopsie

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Commits on Jun 26, 2025

• Merge branch 'molmod:main' into replica-exchange

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Commits on Jun 24, 2025

• Merge pull request #88 from pdobbelaere/ipi-pes

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