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Add typed feature evaluation foundations (#102) Docs #69: Commit b483362 pushed by JensWehner
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Make sure gpu4pyscf allocator is never used (#99) Docs #68: Commit abc939d pushed by awvwgk
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Implement own use_torch_mempool_in_cupy (#98) Docs #67: Commit 89878b2 pushed by awvwgk
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share memory pools between torch and cupy (#96) Docs #66: Commit 0a2326b pushed by JensWehner
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Load Skala 1.1 rev1 artifacts by default (#94) Docs #65: Commit b1e19dd pushed by tvogels
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Bump version to 2026.7 (#93) Docs #64: Commit 26b80ce pushed by awvwgk
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Update indexing in Skala 1.1 model for faster backward (#92) Docs #63: Commit 6867816 pushed by tvogels
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Added error if dft-d3 is requested for non-skala functionals (#90) Docs #62: Commit e708815 pushed by awvwgk
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Refresh FTorch tutorial output for Skala 1.1 (#89) Docs #61: Commit 49a6769 pushed by awvwgk
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max-memory was incorrectly fetched from pyscf when running on cpu. (#87) Docs #60: Commit 97201a8 pushed by tvogels
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Atom-chunked evaluation of Skala 1.1 (#85) Docs #59: Commit 029975d pushed by tvogels
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Pin pre-commit hook revision to commit SHA (#86) Docs #58: Commit b69128d pushed by tvogels
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Fix linting (#84) Docs #57: Commit 6304869 pushed by kjh-giesbertz
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Make python version compatible with numpy for mypy linter Docs #56: Commit f176739 pushed by kjh-giesbertz
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Update gpu4pyscf-cuda12x version constraint Docs #55: Commit 5f43af4 pushed by kjh-giesbertz
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fix(examples): document atomic_grid features in download_model.py (#82) Docs #54: Commit 739d111 pushed by awvwgk
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Update gpu4pyscf-cuda12x version constraint (#81) Docs #53: Commit 88b6608 pushed by awvwgk
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ci: pin GitHub Action refs to commit SHAs (#77) Docs #52: Commit 00caea6 pushed by gncs
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test: load each functional once per session to avoid HF Hub 429 (#78) Docs #51: Commit 12e2b92 pushed by gncs
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test: de-flake finite-difference gradient checks (#79) Docs #50: Commit 20dc0c6 pushed by gncs
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docs: note CUDA_VISIBLE_DEVICES workaround for multi-GPU systems (#75) Docs #49: Commit c07796c pushed by awvwgk
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Fix retry pipeline bugs on GPU (#73) Docs #48: Commit 7916d9f pushed by awvwgk
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Make installation of Skala with GPU support easier (#72) Docs #47: Commit 6223b92 pushed by awvwgk
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Fix skala.ase import failure on CPU-only environments (#71) Docs #46: Commit 158deab pushed by awvwgk
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Update for newer GPU4PySCF versions (#70) Docs #45: Commit dd2c363 pushed by awvwgk
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