From 0c1b29d4ea468150af1271886bc009d991b7250d Mon Sep 17 00:00:00 2001 From: Alexander Goscinski Date: Tue, 3 Dec 2024 14:01:00 +0100 Subject: [PATCH] Update scipy dependency for py313 We need 1.14.1 for py313 because it is the first version supporting wheels for py313, but it also requires >=python=3.10 so one needs to differ the version depending on the python version. --- pyproject.toml | 1 + uv.lock | 65 ++++++++++++++++++++++++++++++++++++++++++++++---- 2 files changed, 62 insertions(+), 4 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index bc74148abe..390bd57b06 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -186,6 +186,7 @@ atomic_tools = [ 'PyCifRW~=4.4', 'ase~=3.18', 'matplotlib~=3.3,>=3.3.4', + 'scipy~=1.14.1;python_version>="3.13"', 'pymatgen>=2022.1.20', 'pymysql~=0.9.3', 'seekpath~=1.9,>=1.9.3', diff --git a/uv.lock b/uv.lock index b177bb8586..3aad7fa84e 100644 --- a/uv.lock +++ b/uv.lock @@ -3,7 +3,8 @@ requires-python = ">=3.9" resolution-markers = [ "python_full_version < '3.11'", "python_full_version == '3.11.*'", - "python_full_version >= '3.12'", + "python_full_version == '3.12.*'", + "python_full_version >= '3.13'", ] [[package]] @@ -62,6 +63,7 @@ atomic-tools = [ { name = "pycifrw" }, { name = "pymatgen" }, { name = "pymysql" }, + { name = "scipy", version = "1.14.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.13'" }, { name = "seekpath" }, { name = "spglib" }, ] @@ -112,6 +114,7 @@ pre-commit = [ { name = "pytest-timeout" }, { name = "pytest-xdist" }, { name = "python-memcached" }, + { name = "scipy", version = "1.14.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.13'" }, { name = "seekpath" }, { name = "spglib" }, { name = "sphinx" }, @@ -216,6 +219,7 @@ requires-dist = [ { name = "pytz", specifier = "~=2021.1" }, { name = "pyyaml", specifier = "~=6.0" }, { name = "requests", specifier = "~=2.0" }, + { name = "scipy", marker = "python_full_version >= '3.13' and extra == 'atomic-tools'", specifier = "~=1.14.1" }, { name = "seekpath", marker = "extra == 'atomic-tools'", specifier = "~=1.9,>=1.9.3" }, { name = "seekpath", marker = "extra == 'rest'", specifier = "~=1.9,>=1.9.3" }, { name = "spglib", marker = "extra == 'atomic-tools'", specifier = ">=1.14,<3.0" }, @@ -406,7 +410,8 @@ source = { registry = "https://pypi.org/simple" } dependencies = [ { name = "matplotlib" }, { name = "numpy" }, - { name = "scipy" }, + { name = "scipy", version = "1.13.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.13'" }, + { name = "scipy", version = "1.14.1", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version >= '3.13'" }, ] sdist = { url = "https://files.pythonhosted.org/packages/08/6b/fd582d013c28aeae14df1a6fc2f057dea6c2b7e62ae1632699e59bb3f7d4/ase-3.23.0.tar.gz", hash = "sha256:91a2aa31d89bd90b0efdfe4a7e84264f32828b2abfc9f38e65e041ad76fec8ae", size = 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