diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 7103476..6719642 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -18,7 +18,7 @@ jobs: strategy: matrix: os: ["ubuntu-latest", "macos-latest"] - python-version: ["3.9", "3.12"] + python-version: ["3.9", "3.13"] fail-fast: false steps: - uses: actions/checkout@v2 diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml index f6e7908..f2196f5 100644 --- a/.github/workflows/publish.yml +++ b/.github/workflows/publish.yml @@ -10,7 +10,7 @@ jobs: runs-on: ubuntu-latest env: uv_version: "0.5.2" - python_version: "3.12" + python_version: "3.13" steps: - uses: actions/checkout@v2 - name: Setup MPI diff --git a/.readthedocs.yml b/.readthedocs.yml index 48b749c..c82a604 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -3,7 +3,7 @@ version: 2 build: os: "ubuntu-22.04" tools: - python: "3.12" + python: "3.13" commands: - asdf plugin add uv - asdf install uv latest diff --git a/pyproject.toml b/pyproject.toml index e534749..ddf9956 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,8 +4,8 @@ build-backend = "flit_core.buildapi" [project] name = "e3fp" -version = "1.2.6" -requires-python = ">=3.9, <3.13" +version = "1.2.7" +requires-python = ">=3.9, <3.14" description = "Molecular 3D fingerprinting" readme = "README.rst" authors = [ @@ -19,6 +19,7 @@ classifiers = [ "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", + "Programming Language :: Python :: 3.13", "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)", "Operating System :: OS Independent", "Development Status :: 4 - Beta", @@ -75,3 +76,11 @@ testpaths = ["e3fp/test"] # https://github.com/astral-sh/uv/issues/6281 [tool.uv] constraint-dependencies = ["numba>=0.60.0"] +# Resolve dependencies separately for each Python version +environments = [ + "python_version>='3.13'", + "python_version=='3.12'", + "python_version=='3.11'", + "python_version=='3.10'", + "python_version=='3.9'", +] diff --git a/src/e3fp/fingerprint/db.py b/src/e3fp/fingerprint/db.py index 0124071..3ecd56b 100644 --- a/src/e3fp/fingerprint/db.py +++ b/src/e3fp/fingerprint/db.py @@ -105,9 +105,8 @@ class FingerprintDatabase(object): Alternatively, the underlying `scipy.sparse.csr_matrix` may be accessed. - >>> db.array - <3x1024 sparse matrix of type '' - ...with 327 stored elements in Compressed Sparse Row format> + >>> db.array # doctest: +ELLIPSIS + <...sparse matrix...with 327 stored elements...> >>> db.array.toarray() array([[False, False, False, ..., False, False, False], [False, False, False, ..., False, False, False],