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test: add unit tests for diversity analysis and setup CI workflow Semantic Release #10: Commit 776924f pushed by WolfgangWenzel
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test: add unit tests for diversity analysis and setup CI workflow Tests #1: Commit 776924f pushed by WolfgangWenzel
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feat!: update simstack dependency to use primary branch and add UV so… Semantic Release #9: Commit 52f19e0 pushed by WolfgangWenzel
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feat: Store snapshot energy, Cartesian forces, and geometry hashes Semantic Release #8: Commit e80fbe7 pushed by WolfgangWenzel
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feat: Introduce InternalCoordinatesList model and update internal c… Semantic Release #7: Commit d60f431 pushed by WolfgangWenzel
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refactor: move molecule_snapshot.py to molecular_qm_models directory Semantic Release #6: Commit f84ff4e pushed by WolfgangWenzel
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Merge branch 'feature-psi4' Semantic Release #5: Commit 74ceff6 pushed by WolfgangWenzel
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feat: Add conformer diversity analysis tools Semantic Release #4: Commit 8c772c4 pushed by WolfgangWenzel
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feat: Add new bond type enum and extend pruning utilities with angle-… Semantic Release #3: Commit ecf27ec pushed by WolfgangWenzel
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fix: trigger initial automated release Semantic Release #2: Commit 41db689 pushed by WolfgangWenzel
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refactor: Refactor package structure and configuration. Semantic Release #1: Commit 7cffa73 pushed by WolfgangWenzel
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