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Pull requests: hackingmaterials/atomate

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Pull requests list

build: replace openbabel-wheel with openbabel
#794 opened May 27, 2026 by njzjz-bot Loading…
Add Firework for Multiwfn/QTAIM analysis of wavefunctions from Q-Chem
#791 opened Jul 18, 2024 by espottesmith Contributor Loading…
Bump pymatgen from 2023.7.20 to 2024.2.20 dependencies Pull requests that update a dependency file
#790 opened Mar 12, 2024 by dependabot Bot Loading…
Resurrect Insertion Workflow
#787 opened Dec 19, 2023 by jmmshn Contributor Loading…
Add hashes to Q-Chem task documents
#786 opened Dec 5, 2023 by espottesmith Contributor Loading…
2
Fix Eigenvector normalization problem in Raman workflow
#777 opened Jul 26, 2023 by mbagheri20 Loading…
Bump scipy from 1.9.1 to 1.10.0 dependencies Pull requests that update a dependency file
#775 opened Jul 6, 2023 by dependabot Bot Loading…
1
[WIP] Integration for CP2K
#383 opened Mar 15, 2020 by nwinner Loading…
18
ProTip! Exclude everything labeled bug with -label:bug.