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Commits on Sep 4, 2023

• Merge pull request #129 from nlesc-nano/dependabot/github_actions/actions/checkout-4

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  BvB93

  authoredSep 4, 2023
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• Bump actions/checkout from 3 to 4

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  dependabot[bot]

  authoredSep 4, 2023
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Commits on May 9, 2023

• Create dependabot.yml

  BvB93

  authoredMay 9, 2023
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Commits on Apr 11, 2023

• STY: Misc linting fixes

  BvB93

  committedApr 11, 2023
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Commits on Apr 4, 2023

• BLD: Add an upper version pin to pandas

  BvB93

  committedApr 4, 2023
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• ENH: Add formal Python 3.11 support

  BvB93

  committedApr 4, 2023
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• CI: Improve the wheel building workflow

  BvB93

  committedApr 4, 2023
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Commits on Sep 19, 2022

• Merge pull request #128 from nlesc-nano/dep

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  BvB93

  authoredSep 19, 2022
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• BLD: Bump QMFlows to >=0.12.0

  

  Bas van Beek

  committedSep 19, 2022
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Commits on Sep 1, 2022

• REL: Update master branch after 0.7.2 release

  

  Bas van Beek

  committedSep 1, 2022
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• REL: Prepare for nano-CAT 0.7.2 release

  

  Bas van Beek

  committedSep 1, 2022
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• BLD: Bump the minimum nano-utils version

  

  Bas van Beek

  committedSep 1, 2022
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• CI: Github Actions updates

  

  Bas van Beek

  committedSep 1, 2022
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Commits on Jun 30, 2022

• Merge pull request #127 from nlesc-nano/branch

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  BvB93

  authoredJun 30, 2022
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Commits on Jun 28, 2022

• ENH: Add a new ligand branching workflow

  

  Bas van Beek

  authored and

  BvB93

  committedJun 28, 2022
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Commits on Jun 27, 2022

• BLD: Bump the minimum CAT version

  

  Bas van Beek

  committedJun 27, 2022
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Commits on Jun 9, 2022

• MAINT: call str.strip before truth-checking

  

  Bas van Beek

  committedJun 9, 2022
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Commits on Jun 7, 2022

• BUG: Ensure that status has been initialized

  

  Bas van Beek

  committedJun 7, 2022
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• Merge pull request #126 from nlesc-nano/crs2

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  BvB93

  authoredJun 7, 2022
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• Update fast_sigma.py

  

  Bas van Beek

  committedJun 7, 2022
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• ENH: Do not abort fast-sigma computations if a crash is encountered for a single property

  

  Bas van Beek

  committedJun 7, 2022
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Commits on Mar 16, 2022

• TST: Rename the tests workflow

  BvB93

  committedMar 16, 2022
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• Merge pull request #125 from nlesc-nano/md_asa_test

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  BvB93

  authoredMar 16, 2022
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• Update pythonpackage.yml

  BvB93

  committedMar 16, 2022
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• Update pythonpackage.yml

  BvB93

  committedMar 16, 2022
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• Update pythonpackage.yml

  BvB93

  committedMar 16, 2022
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• TST: Add more tests for the MD-ASA workflow

  BvB93

  committedMar 16, 2022
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Commits on Mar 15, 2022

• Merge pull request #123 from nlesc-nano/fix

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  BvB93

  authoredMar 15, 2022
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• BUG: Fix properties being incorrectly set when adding capping hydrogens

  

  Bas van Beek

  committedMar 15, 2022
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• BUG: Ensure that no FrozenSettings are modified

  

  Bas van Beek

  committedMar 15, 2022
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Commits on Mar 14, 2022

• Merge pull request #122 from nlesc-nano/md_asa

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  BvB93

  authoredMar 14, 2022
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• BUG: Do not assume that Atom.properties.charge_float is set

  

  Bas van Beek

  committedMar 14, 2022
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Commits on Mar 11, 2022

• Merge pull request #121 from nlesc-nano/solv

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  BvB93

  authoredMar 11, 2022
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• MAINT: Skip the pKa computation instead of raising for non-negative systems

  

  Bas van Beek

  committedMar 11, 2022
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Commits on Feb 15, 2022

• Merge pull request #120 from nlesc-nano/bounds

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  BvB93

  authoredFeb 15, 2022
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