From 922472d70099337b3d249383292877abda83bc0a Mon Sep 17 00:00:00 2001 From: Eloy Felix Date: Mon, 16 Oct 2023 11:36:04 +0100 Subject: [PATCH 1/5] python312 tests/build --- .github/workflows/ci.yml | 6 +++--- .github/workflows/sqla_tests.yml | 3 +-- .github/workflows/wheels.yml | 21 +++++++++++++++++---- 3 files changed, 21 insertions(+), 9 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 2c818c0..8cec6de 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -6,8 +6,8 @@ on: - master push: branches: - - '*' - tags: '*' + - master + jobs: test: name: FPSim2 (${{ matrix.os }}, ${{ matrix.python-version }}, ${{ matrix.rdkit-version }}) @@ -16,7 +16,7 @@ jobs: fail-fast: false matrix: os: ["ubuntu-latest", "macos-latest", "windows-latest"] - python-version: ["3.8", "3.9", "3.10", "3.11"] + python-version: ["3.9", "3.10", "3.11", "3.12"] steps: - uses: actions/checkout@v3 - uses: actions/setup-python@v4 diff --git a/.github/workflows/sqla_tests.yml b/.github/workflows/sqla_tests.yml index c492d86..d7b76e8 100644 --- a/.github/workflows/sqla_tests.yml +++ b/.github/workflows/sqla_tests.yml @@ -6,8 +6,7 @@ on: - master push: branches: - - '*' - tags: '*' + - master jobs: # Label of the container job diff --git a/.github/workflows/wheels.yml b/.github/workflows/wheels.yml index f7a1e7d..c47dffc 100644 --- a/.github/workflows/wheels.yml +++ b/.github/workflows/wheels.yml @@ -2,13 +2,12 @@ name: build wheels on: workflow_dispatch: - pull_request: - push: - branches: - - master release: types: - published + push: + branches: + - master concurrency: group: ${{ github.workflow }}-${{ github.ref }} @@ -52,6 +51,9 @@ jobs: - os: windows-latest python: 311 platform_id: win_amd64 + - os: windows-latest + python: 312 + platform_id: win_amd64 # Linux 64 bit manylinux2014 - os: ubuntu-latest @@ -70,6 +72,10 @@ jobs: python: 311 platform_id: manylinux_x86_64 manylinux_image: manylinux2014 + - os: ubuntu-latest + python: 312 + platform_id: manylinux_x86_64 + manylinux_image: manylinux2014 # MacOS x86_64 - os: macos-latest @@ -84,6 +90,9 @@ jobs: - os: macos-latest python: 311 platform_id: macosx_x86_64 + - os: macos-latest + python: 312 + platform_id: macosx_x86_64 # MacOS arm64 - os: macos-latest @@ -98,6 +107,10 @@ jobs: - os: macos-latest python: 311 platform_id: macosx_arm64 + - os: macos-latest + python: 312 + platform_id: macosx_arm64 + steps: - uses: actions/checkout@v3 From f8347564d781480bbce28f8bb1f2bfb81ef66b6c Mon Sep 17 00:00:00 2001 From: Eloy Felix Date: Wed, 25 Oct 2023 14:58:35 +0100 Subject: [PATCH 2/5] python312 tests/build --- .github/workflows/wheels.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/workflows/wheels.yml b/.github/workflows/wheels.yml index c47dffc..738dda2 100644 --- a/.github/workflows/wheels.yml +++ b/.github/workflows/wheels.yml @@ -5,6 +5,9 @@ on: release: types: - published + pull_request: + branches: + - master push: branches: - master From 7102a047b4177c69e8502fc25bc3f2cbc4f1e148 Mon Sep 17 00:00:00 2001 From: Eloy Felix Date: Wed, 25 Oct 2023 15:06:09 +0100 Subject: [PATCH 3/5] 64 bit --- .github/workflows/wheels.yml | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/.github/workflows/wheels.yml b/.github/workflows/wheels.yml index 738dda2..0562c3f 100644 --- a/.github/workflows/wheels.yml +++ b/.github/workflows/wheels.yml @@ -43,74 +43,94 @@ jobs: include: # Windows 64 bit - os: windows-2019 + bitness: 64 python: 38 platform_id: win_amd64 - os: windows-latest + bitness: 64 python: 39 platform_id: win_amd64 - os: windows-latest + bitness: 64 python: 310 platform_id: win_amd64 - os: windows-latest + bitness: 64 python: 311 platform_id: win_amd64 - os: windows-latest + bitness: 64 python: 312 platform_id: win_amd64 # Linux 64 bit manylinux2014 - os: ubuntu-latest + bitness: 64 python: 38 platform_id: manylinux_x86_64 manylinux_image: manylinux2014 - os: ubuntu-latest + bitness: 64 python: 39 platform_id: manylinux_x86_64 manylinux_image: manylinux2014 - os: ubuntu-latest + bitness: 64 python: 310 platform_id: manylinux_x86_64 manylinux_image: manylinux2014 - os: ubuntu-latest + bitness: 64 python: 311 platform_id: manylinux_x86_64 manylinux_image: manylinux2014 - os: ubuntu-latest + bitness: 64 python: 312 platform_id: manylinux_x86_64 manylinux_image: manylinux2014 # MacOS x86_64 - os: macos-latest + bitness: 64 python: 38 platform_id: macosx_x86_64 - os: macos-latest + bitness: 64 python: 39 platform_id: macosx_x86_64 - os: macos-latest + bitness: 64 python: 310 platform_id: macosx_x86_64 - os: macos-latest + bitness: 64 python: 311 platform_id: macosx_x86_64 - os: macos-latest + bitness: 64 python: 312 platform_id: macosx_x86_64 # MacOS arm64 - os: macos-latest + bitness: 64 python: 38 platform_id: macosx_arm64 - os: macos-latest + bitness: 64 python: 39 platform_id: macosx_arm64 - os: macos-latest + bitness: 64 python: 310 platform_id: macosx_arm64 - os: macos-latest + bitness: 64 python: 311 platform_id: macosx_arm64 - os: macos-latest + bitness: 64 python: 312 platform_id: macosx_arm64 From 660ecc581a02b335605e28aa2af9d63ddcdaa78e Mon Sep 17 00:00:00 2001 From: Eloy Felix Date: Wed, 25 Oct 2023 15:10:37 +0100 Subject: [PATCH 4/5] cibuildwheel v2.16.2 --- .github/workflows/wheels.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/wheels.yml b/.github/workflows/wheels.yml index 0562c3f..bfce34e 100644 --- a/.github/workflows/wheels.yml +++ b/.github/workflows/wheels.yml @@ -137,7 +137,7 @@ jobs: steps: - uses: actions/checkout@v3 - - uses: pypa/cibuildwheel@v2.11.2 + - uses: pypa/cibuildwheel@v2.16.2 env: CIBW_BUILD: cp${{ matrix.python }}-${{ matrix.platform_id }} CIBW_ARCHS_LINUX: x86_64 aarch64 From 57be39156d4df7c1418e5940ecf4c3df17e58f5e Mon Sep 17 00:00:00 2001 From: Eloy Felix Date: Wed, 25 Oct 2023 15:30:00 +0100 Subject: [PATCH 5/5] tables 3.9.1 --- .github/workflows/wheels.yml | 17 ----------------- setup.py | 5 ++--- 2 files changed, 2 insertions(+), 20 deletions(-) diff --git a/.github/workflows/wheels.yml b/.github/workflows/wheels.yml index bfce34e..816af1f 100644 --- a/.github/workflows/wheels.yml +++ b/.github/workflows/wheels.yml @@ -42,10 +42,6 @@ jobs: matrix: include: # Windows 64 bit - - os: windows-2019 - bitness: 64 - python: 38 - platform_id: win_amd64 - os: windows-latest bitness: 64 python: 39 @@ -64,11 +60,6 @@ jobs: platform_id: win_amd64 # Linux 64 bit manylinux2014 - - os: ubuntu-latest - bitness: 64 - python: 38 - platform_id: manylinux_x86_64 - manylinux_image: manylinux2014 - os: ubuntu-latest bitness: 64 python: 39 @@ -91,10 +82,6 @@ jobs: manylinux_image: manylinux2014 # MacOS x86_64 - - os: macos-latest - bitness: 64 - python: 38 - platform_id: macosx_x86_64 - os: macos-latest bitness: 64 python: 39 @@ -113,10 +100,6 @@ jobs: platform_id: macosx_x86_64 # MacOS arm64 - - os: macos-latest - bitness: 64 - python: 38 - platform_id: macosx_arm64 - os: macos-latest bitness: 64 python: 39 diff --git a/setup.py b/setup.py index fe5259e..0a46748 100644 --- a/setup.py +++ b/setup.py @@ -135,19 +135,18 @@ def build_extensions(self): ext_modules=ext_modules, install_requires=[ "rdkit>=2022.3.3", - "tables>=3.4.4", + "tables>=3.9.1", "numpy >=1.14", "sqlalchemy>=1.4.47", "scipy", "tqdm", ], cmdclass={"build_ext": BuildExt}, - python_requires=">=3.8", + python_requires=">=3.9", zip_safe=False, classifiers=[ "Development Status :: 4 - Beta", "License :: OSI Approved :: MIT License", - "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11",