Prep for v0.5#173
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ONe of the assertions in the memory free test was incorrect, due to memory caching, one can potentially allocate device memory without an exact corresponding increase in observed memory usage. STream order bug was latent, I think recent changes to constraints have exposed it, but it predates v0.5
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| Filename | Overview |
|---|---|
| CHANGELOG.md | Adds complete 0.5.0 changelog entry with features, bug fixes, and miscellaneous items; content is identical to docs/changelog.md |
| docs/changelog.md | Adds the same 0.5.0 changelog entry as CHANGELOG.md; both files are kept in sync |
| VERSION | Version string bumped from 0.4.0 to 0.5.0 |
| CMakeLists.txt | Project VERSION bumped from 0.4.0 to 0.5.0; no other changes |
| nvmolkit/init.py | VERSION constant bumped to 0.5.0; consistent with pyproject.toml and other version files |
| pyproject.toml | version bumped to 0.5.0; requires-python constraint unchanged at >=3.10,<3.15 |
| .github/workflows/conda-build.yml | Python 3.10 matrix entry updated from rdkit 2024.9.6 to 2025.3.6, with matching config string |
| .github/workflows/cpp-build-test.yml | RDKit version in setup_dependencies.sh invocation updated from 2024.09.6 to 2025.03.6 |
| admin/ci/setup_dependencies.sh | Default RDKIT_VERSION fallback updated from 2024.09.6 to 2025.03.6 |
| admin/container/ubuntu22_py312_rdkit202503.yml | Renamed from ubuntu22_py312_rdkit202409.yml; image_name and rdkit/librdkit-dev versions updated to 2025.03.6 |
| admin/container/ubuntu22_gcc13.yml | rdkit and librdkit-dev versions updated from 2024.09.4 to 2025.03.6 |
| admin/container/ubuntu_24_clang17.yml | rdkit and librdkit-dev versions updated from 2024.09.4 to 2025.03.6 |
| admin/distribute/verify_conda_version_combinations.sh | RDKIT_VERSIONS updated: removed 2024.09.6, added 2025.09.6 and 2026.03.1 to reflect new support range |
| cmake/rdkit.cmake | Comment updated to remove version-specific parenthetical; no functional changes |
| README.md | Version reference updated from v0.2.0 to v0.5.0 and RDKit dev install example updated from 2024.09.6 to 2025.03.6 |
| docs/index.rst | Version reference updated from v0.4.0 to v0.5.0 and RDKit range updated to 2025.03.1 through 2026.03.1 |
Reviews (1): Last reviewed commit: "Changes to docstrings" | Re-trigger Greptile
evasnow1992
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May 13, 2026
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evasnow1992
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Changes look good to me. Thank you for bumping the version.
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Add changelog, bump version strings, bump build matrix and dockerfiles