From b53dac40d274e6fbb212bdc1cedc5751fe8f6571 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 11 Nov 2024 09:07:44 +0000 Subject: [PATCH 1/6] Switch to miniforge, bump to py3.13 --- .github/workflows/gh-ci.yaml | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index d95b817..36d6d9e 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -30,13 +30,13 @@ jobs: fail-fast: false matrix: os: [macOS-latest, ubuntu-latest, windows-latest] - python-version: ["3.10", "3.11", "3.12"] + python-version: ["3.10", "3.11", "3.12", "3.13"] mdanalysis-version: ["latest", "develop"] # Manually exclude any combinations of the test matrix that can't be run exclude: # The latest release of MDAnalysis only supports up to Python 3.11 # so we exclude 3.12 from the test matrix (issue #20) - - python-version: "3.12" + - python-version: "3.13" mdanalysis-version: "latest" steps: @@ -55,11 +55,9 @@ jobs: python-version: ${{ matrix.python-version }} environment-file: devtools/conda-envs/test_env.yaml add-pip-as-python-dependency: true - - miniforge-variant: Mambaforge + miniforge-version: latest use-mamba: true channels: conda-forge, defaults - activate-environment: pathsimanalysis-test auto-update-conda: true auto-activate-base: false From a43622794e2c88514e75bf6a4d8d91bd6456636d Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 11 Nov 2024 09:10:03 +0000 Subject: [PATCH 2/6] Update pyproject.toml --- pyproject.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/pyproject.toml b/pyproject.toml index 64abf24..0e078a4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,6 +25,7 @@ classifiers = [ "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", + "Programming Language :: Python :: 3.13", "Topic :: Scientific/Engineering", "Topic :: Software Development :: Libraries :: Python Modules", ] From 3ba19e2d5a45814cffeaf4b6940ef6585be50752 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 11 Nov 2024 12:14:46 +0000 Subject: [PATCH 3/6] Update gh-ci.yaml --- .github/workflows/gh-ci.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index 36d6d9e..936ba0f 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -57,7 +57,7 @@ jobs: add-pip-as-python-dependency: true miniforge-version: latest use-mamba: true - channels: conda-forge, defaults + channels: conda-forge activate-environment: pathsimanalysis-test auto-update-conda: true auto-activate-base: false From fffbd9244ec307b959af9f1fb9e6c46527bdac53 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 11 Nov 2024 22:15:04 +0000 Subject: [PATCH 4/6] Update gh-ci.yaml --- .github/workflows/gh-ci.yaml | 21 +++++++++------------ 1 file changed, 9 insertions(+), 12 deletions(-) diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index 936ba0f..86970df 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -48,20 +48,17 @@ jobs: df -h ulimit -a - # More info on options: https://github.com/conda-incubator/setup-miniconda - - name: Install conda dependencies - uses: conda-incubator/setup-miniconda@v3 + - name: setup_micromamba + uses: mamba-org/setup-micromamba@v2 with: - python-version: ${{ matrix.python-version }} environment-file: devtools/conda-envs/test_env.yaml - add-pip-as-python-dependency: true - miniforge-version: latest - use-mamba: true - channels: conda-forge - activate-environment: pathsimanalysis-test - auto-update-conda: true - auto-activate-base: false - show-channel-urls: true + environment-name: pathsimanalysis-test + create-args: >- + python=${{ matrix.python-version }} + pip + condarc: | + channels: + - conda-forge - name: Install MDAnalysis version uses: MDAnalysis/install-mdanalysis@main From 423ac1ff7a66be0ba066199aaf8b764386cfe638 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 11 Nov 2024 22:17:24 +0000 Subject: [PATCH 5/6] Update gh-ci.yaml --- .github/workflows/gh-ci.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index 86970df..ec44361 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -65,7 +65,7 @@ jobs: with: version: ${{ matrix.mdanalysis-version }} install-tests: true - installer: mamba + installer: micromamba shell: bash -l {0} - name: Install package From 6d4720d2f4235f756210e44e3d822e90be57e3ea Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 11 Nov 2024 22:19:10 +0000 Subject: [PATCH 6/6] Update gh-ci.yaml --- .github/workflows/gh-ci.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/gh-ci.yaml b/.github/workflows/gh-ci.yaml index ec44361..7d6d18e 100644 --- a/.github/workflows/gh-ci.yaml +++ b/.github/workflows/gh-ci.yaml @@ -79,8 +79,8 @@ jobs: which pip pip list - conda info - conda list + micromamba info + micromamba list - name: Run tests run: |