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chore: add rdkit dependency to pyproject.toml Semantic Release #10: Commit 311312a pushed by WolfgangWenzel
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chore: add rdkit dependency to pyproject.toml Science image #14: Commit 311312a pushed by WolfgangWenzel
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Merge remote-tracking branch 'origin/main' Semantic Release #9: Commit b5a7a86 pushed by WolfgangWenzel
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Merge remote-tracking branch 'origin/main' Science image #13: Commit b5a7a86 pushed by WolfgangWenzel
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feat: update imports and expose new spectra processing and plotting n… Semantic Release #8: Commit c3663c7 pushed by WolfgangWenzel
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feat: update imports and expose new spectra processing and plotting n… Science image #12: Commit c3663c7 pushed by WolfgangWenzel
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Merge remote-tracking branch 'origin/main' Science image #11: Commit 89a71f6 pushed by WolfgangWenzel
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Merge remote-tracking branch 'origin/main' Semantic Release #7: Commit 89a71f6 pushed by WolfgangWenzel
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feat: integrate molecular_qm_gaussian dependency and update imports f… Science image #10: Commit d76bdac pushed by WolfgangWenzel
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feat: integrate molecular_qm_gaussian dependency and update imports f… Semantic Release #6: Commit d76bdac pushed by WolfgangWenzel
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feat: add spectra analysis nodes and multi-line chart support for plo… Science image #9: Commit 46fa2b1 pushed by WolfgangWenzel
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feat: add spectra analysis nodes and multi-line chart support for plo… Semantic Release #5: Commit 46fa2b1 pushed by WolfgangWenzel
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refactor: remove unused Optional imports and improve type annotatio… Science image #8: Commit 62ea353 pushed by WolfgangWenzel
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refactor: remove unused Optional imports and improve type annotatio… Semantic Release #4: Commit 62ea353 pushed by WolfgangWenzel
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chore: update molecular_qm_util and simstack dependencies to latest r… Semantic Release #3: Commit 066fe55 pushed by WolfgangWenzel
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chore: update molecular_qm_util and simstack dependencies to latest r… Science image #7: Commit 066fe55 pushed by WolfgangWenzel
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feat: ensure backward compatibility for simstack workdir paths in Doc… Semantic Release #2: Commit ae6beed pushed by WolfgangWenzel
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feat: ensure backward compatibility for simstack workdir paths in Doc… Science image #6: Commit ae6beed pushed by WolfgangWenzel
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feat: nest Hatch package and publish Apptainer SIF to GHCR and Releases Semantic Release #1: Commit 7b09457 pushed by WolfgangWenzel
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feat: nest Hatch package and publish Apptainer SIF to GHCR and Releases Science image #5: Commit 7b09457 pushed by WolfgangWenzel
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Update Dockerfile and pyproject.docker to support UV_GIT_SHAS for git… Science image #4: Commit 7d7f371 pushed by WolfgangWenzel
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Install pymatgen before the capability package. Science image #3: Commit 73b03d2 pushed by WolfgangWenzel
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Install Open Babel in the science image. Science image #2: Commit 6009257 pushed by WolfgangWenzel
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Extract molecular_qm_fcctools from simstack-model. Science image #1: Commit 3ee19ec pushed by WolfgangWenzel
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