All pull requests

Pull requests

• build: replace openbabel-wheel with openbabel

  #794·njzjz-bot opened May 27, 2026·

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• Add Firework for Multiwfn/QTAIM analysis of wavefunctions from Q-Chem

  #791·espottesmith opened Jul 18, 2024Contributor·

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• Bump pymatgen from 2023.7.20 to 2024.2.20

  dependencies
  #790·dependabot[bot] opened Mar 12, 2024Bot·

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• Resurrect Insertion Workflow

  #787·jmmshn opened Dec 19, 2023Contributor·

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• Add hashes to Q-Chem task documents

  #786·espottesmith opened Dec 5, 2023Contributor·

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  2

• Fix Eigenvector normalization problem in Raman workflow

  #777·mbagheri20 opened Jul 26, 2023·

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• Bump scipy from 1.9.1 to 1.10.0

  dependencies
  #775·dependabot[bot] opened Jul 6, 2023Bot·

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  1

• [WIP] Integration for CP2K

  #383·nwinner opened Mar 15, 2020·

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  18