From 8769ecd80e6f1d9d88ecd6a55341206e7d776d29 Mon Sep 17 00:00:00 2001 From: Hope Woods Date: Mon, 8 Jun 2026 16:39:03 -0400 Subject: [PATCH 1/5] Update urllib3 package based on security alert --- pyproject.toml | 1 + uv.lock | 70 ++++++++++++++++++++++++++------------------------ 2 files changed, 37 insertions(+), 34 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index fa0057c5..543e1b0e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -43,6 +43,7 @@ dependencies = [ "hydride>=1.2.3", # Biotite-supported tool for hydrogen addition # ... small molecule libraries "rdkit>=2024.3.5", + "urllib3>=2.7.0", ] [project.optional-dependencies] diff --git a/uv.lock b/uv.lock index b285e636..9a42c407 100644 --- a/uv.lock +++ b/uv.lock @@ -78,7 +78,7 @@ wheels = [ [[package]] name = "atomworks" -version = "2.1.2" +version = "2.2.1" source = { editable = "." } dependencies = [ { name = "biotite" }, @@ -94,6 +94,7 @@ dependencies = [ { name = "scipy" }, { name = "tqdm" }, { name = 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-0400 Subject: [PATCH 2/5] Update tornado due to security risk --- pyproject.toml | 1 + uv.lock | 30 +++++++++++++++--------------- 2 files changed, 16 insertions(+), 15 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 543e1b0e..a21166ea 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -79,6 +79,7 @@ dev = [ "pytest-benchmark>=5.0.0", # benchmark tests for speed # Jupyter notebooks "ipykernel>=6.28.0", # IPython kernel for Jupyter + "tornado>6.5.5", ] docs = [ diff --git a/uv.lock b/uv.lock index 9a42c407..02e74e1c 100644 --- a/uv.lock +++ b/uv.lock @@ -113,6 +113,7 @@ dev = [ { name = "pytest-testmon" }, { name = "pytest-xdist" }, { name = "ruff" }, + { name = "tornado" }, ] docs = [ { name = "matplotlib" }, @@ -177,6 +178,7 @@ requires-dist = [ { name = "sphinx", marker = "extra == 'docs'", specifier = ">=8.0.0" }, { name = "sphinx-gallery", marker = "extra == 'docs'", specifier = ">=0.19.0" }, { name = "torch", marker = "extra == 'ml'", specifier = ">=2.2.0" }, + { 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a21166ea..5c3173fc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,7 +33,7 @@ dependencies = [ "scipy>=1.13.1", # ... data tools "pandas>=2.2", # Data manipulation and analysis - "pyarrow>=17.0.0", # Columnar data format for efficient data storage and processing # TODO: Test later versions + "pyarrow>=23.0.1", # Columnar data format for efficient data storage and processing # TODO: Test later versions # ... compression "zstandard>=0.21.0", # Zstandard compression for MSA files and other data # ... bioinformatics @@ -44,15 +44,19 @@ dependencies = [ # ... small molecule libraries "rdkit>=2024.3.5", "urllib3>=2.7.0", + "pillow>=12.2.0", + "idna>=3.15", + "requests>=2.33.0", ] [project.optional-dependencies] ml = [ # atomworks-ml dependencies - "torch>=2.2.0", + "torch>=2.8.0", "einops>=0.7.0", "jaxtyping>=0.2.17", "beartype>=0.18.0", + "filelock>=3.20.3" ] ase = [ @@ -60,6 +64,7 @@ ase = [ "ase>=3.22.0", # Atomic Simulation Environment "ase-db-backends>=0.10.0", # Database backends for ASE (PostgreSQL, MySQL, LMDB) "lmdb>=1.5.0", # LMDB backend for ASE database support (required for .aselmdb files) + "cryptography>=46.0.7", ] openbabel = [ @@ -71,7 +76,7 @@ dev = [ # Linters & formatters "ruff==0.8.3", # Testing tools - "pytest>=8.2.0", # testing framework + "pytest>=9.0.3", # testing framework "pytest-testmon>=2.1.1", # run only tests related to changed code "pytest-xdist>=3.6.1", # run tests in parallel "pytest-dotenv>=0.5.2", # load environment variables from .env file @@ -80,6 +85,7 @@ dev = [ # Jupyter notebooks "ipykernel>=6.28.0", # IPython kernel for Jupyter "tornado>6.5.5", + "python-dotenv>=1.2.2", ] docs = [ @@ -87,6 +93,7 @@ docs = [ "sphinx-gallery>=0.19.0", "pydata-sphinx-theme>=0.16.1", "matplotlib>=3.10.0", + "Pygments>=2.20.0", ] [dependency-groups] diff --git a/uv.lock b/uv.lock index 02e74e1c..bbc64af4 100644 --- a/uv.lock +++ b/uv.lock @@ -85,12 +85,15 @@ dependencies = [ { name = "cython" }, { name = "cytoolz" }, { name = "hydride" }, + { name = "idna" }, { name = "numpy" }, { name = "pandas" }, + { name = "pillow" }, { name = "py3dmol" }, { name = "pyarrow" }, { name = "pymol-remote" }, { name = "rdkit" }, + { name = "requests" }, { name = "scipy" }, { name = "tqdm" }, { name = "typer" }, @@ -102,6 +105,7 @@ dependencies = [ ase = [ { name = "ase" }, { name = "ase-db-backends" }, + { name = "cryptography" }, { name = "lmdb" }, ] dev = [ @@ -112,18 +116,21 @@ dev = [ { name = "pytest-dotenv" }, { name = "pytest-testmon" }, { name = "pytest-xdist" }, + { name = "python-dotenv" }, { name = "ruff" }, { name = "tornado" }, ] docs = [ { name = "matplotlib" }, { name = "pydata-sphinx-theme" }, + { name = "pygments" }, { name = "sphinx" }, { name = "sphinx-gallery" }, ] ml = [ { name = "beartype" }, { name = "einops" }, + { name = "filelock" }, { name = "jaxtyping" }, { name = "torch" }, ] @@ -151,10 +158,13 @@ requires-dist = [ { name = "ase-db-backends", marker = "extra == 'ase'", specifier = ">=0.10.0" }, { name = 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5c3173fc..19e1e3db 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -52,7 +52,7 @@ dependencies = [ [project.optional-dependencies] ml = [ # atomworks-ml dependencies - "torch>=2.8.0", + "torch>=2.2.0", "einops>=0.7.0", "jaxtyping>=0.2.17", "beartype>=0.18.0",