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Commits on Jul 5, 2024

• Fixed incorrect hard coded version in __init.__py. Removed superfluous check for third party dependency package. This dependency is correctly specified in pyproject.toml. (#109)

  coltonbh

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  3dd8143

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Commits on Jun 6, 2024

• xtb-python: patch meson build file (#114)

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  hppritcha

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  df7e001

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Commits on Apr 12, 2023

• Update README.rst

  MtoLStoN

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  a32309a

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Commits on Dec 31, 2022

• Add workflow for building wheels (#96)

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  awvwgk

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  5bb8d3d

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• Add CodeQL workflow for GitHub code scanning

  

  lgtm-migrator

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  awvwgk

  committed
  2748442

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• Update installation setup to a PEP517 build backend (#95)

  awvwgk

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  48eabe1

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Commits on Aug 18, 2022

• Update meson_options to match xtb (#81)

  TyBalduf

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  3335421

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• Fixed a typo in the Readme.md (#84)

  sNeves20

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  de0db85

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Commits on Jun 30, 2022

• Fix mypy of setVerbosity (#79)

  TyBalduf

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  27d2727

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Commits on Jun 25, 2022

• Update version tags (#77)

  TyBalduf

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  6c2cbc9

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Commits on May 23, 2022

• Add support for verbosity keyword (#74)

  jthorton

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  0aaf169

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Commits on Feb 2, 2022

• Update links in README

  awvwgk

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  0a6fd5c

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Commits on Jan 31, 2022

• Update to xtb 6.4.1 (#69)

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  awvwgk

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  af3feae

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• Fix unknown option error in meson >= 0.60.0 (#66)

  bwvdg

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  fe72b39

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Commits on May 4, 2021

• Use np.ascontiguousarray rather than np.array (#50)

  awvwgk

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  43a680b

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Commits on Feb 1, 2021

• Bump xtb submodule to 6.4.0 version (#43)

  awvwgk

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  bc55eeb

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Commits on Jan 23, 2021

• Fix link in contributing guidelines

  awvwgk

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  742cedc

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Commits on Nov 4, 2020

• Don't use set_calculator for atoms object (#37)

  awvwgk

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  fdb05a7

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• Add GH actions for OSX build (#36)

  awvwgk

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  d66468b

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Commits on Nov 3, 2020

• Update meson build system (#35)

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  awvwgk

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  8f3dc41

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Commits on Oct 9, 2020

• Allow to load IPEA-xTB parametrisation (#30)

  awvwgk

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  fdaa42b

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Commits on Sep 17, 2020

• Bump subproject to v6.3.3 release commit (#29)

  awvwgk

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  4b13e2a

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Commits on Sep 3, 2020

• Bugfix: Preserve extras field from AtomicInput (#28)

  awvwgk

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  685e26f

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Commits on Aug 18, 2020

• Add OSX support (#15)

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  awvwgk

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  81e3ed4

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• Add interface for external charge potentials (#19)

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  awvwgk

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  77172df

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• Fix version testing (#27)

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  awvwgk

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  1cf3ef2

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Commits on Jul 2, 2020

• Bump xtb submodule to release version (#24)

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  awvwgk

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  8a31640

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Commits on Jun 11, 2020

• Add note about unit convention to API docs (#23)

  awvwgk

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  a029642

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Commits on Jun 10, 2020

• Update docs to include conda-forge installation (#21)

  awvwgk

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  247e8cc

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Commits on Jun 4, 2020

• Allow caching of restart data in ASE calculator (#18)

  awvwgk

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  550939f

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Commits on Jun 1, 2020

• Fix link to ase and add link to contributing in README

  awvwgk

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  b58c180

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Commits on May 31, 2020

• Add contribution guidelines (#16)

  awvwgk

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  1d7b3b4

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• Use strings instead of Enum types for ASE Calculator (#14)

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  awvwgk

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  c86461b

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• Adjust setup.cfg to reflect package requirements

  awvwgk

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  77ac165

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• Adjust build instructions for conda-forge (#12)

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  awvwgk

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  7c4502d

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