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10 changes: 10 additions & 0 deletions .github/dependabot.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
# Set update schedule for GitHub Actions

version: 2
updates:

- package-ecosystem: "github-actions"
directory: "/"
schedule:
# Check for updates to GitHub Actions every week
interval: "weekly"
4 changes: 2 additions & 2 deletions .github/workflows/deploy.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ jobs:
runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7

- name: testpypi_deploy
uses: MDAnalysis/pypi-deployment@main
Expand All @@ -45,7 +45,7 @@ jobs:
runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7

- name: pypi_deploy
uses: MDAnalysis/pypi-deployment@main
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10 changes: 5 additions & 5 deletions .github/workflows/docs.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -21,19 +21,19 @@ jobs:
runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v3
- uses: actions/checkout@v7
with:
fetch-depth: 0

- name: setup_miniconda
uses: conda-incubator/setup-miniconda@v2
uses: conda-incubator/setup-miniconda@v4
with:
python-version: 3.11
environment-file: docs/requirements.yaml
auto-update-conda: true
channel-priority: flexible
channels: conda-forge
miniforge-variant: Mambaforge
miniforge-version: latest
use-mamba: true

- name: Build and install package
Expand All @@ -46,15 +46,15 @@ jobs:
cd docs && sphinx-build -b html source build

- name: deploy docs
uses: peaceiris/actions-gh-pages@v3
uses: peaceiris/actions-gh-pages@v4
if: github.event_name != 'pull_request'
with:
github_token: ${{ secrets.GITHUB_TOKEN }}
publish_dir: ./docs/build
user_name: 'github-actions'
user_email: 'github-action@users.noreply.github.com'

- uses: actions/upload-artifact@v3
- uses: actions/upload-artifact@v7
if: github.event_name == 'pull_request'
with:
name: pr_docs
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25 changes: 13 additions & 12 deletions .github/workflows/gh-ci.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -30,17 +30,17 @@ jobs:
fail-fast: false
matrix:
os: [macOS-latest, ubuntu-latest, windows-latest]

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I may comment out windows-latest for now until MDAnalysis/install-mdanalysis#14 is resolved.

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Switching the installer for the MDA action to conda seems a workaround.

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works with action from PR MDAnalysis/install-mdanalysis#16 so keep windows-latest

python-version: ["3.10", "3.11", "3.12", "3.13"]
python-version: ["3.11", "3.12", "3.13", "3.14"]
mdanalysis-version: ["latest", "develop"]
# Manually exclude any combinations of the test matrix that can't be run
exclude:
#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: "3.13"
mdanalysis-version: "latest"
#- python-version: "3.12"
# mdanalysis-version: "latest"
Comment on lines -36 to +40

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no exclusions needed, remove


steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7

- name: Build information
run: |
Expand All @@ -49,7 +49,7 @@ jobs:
ulimit -a

- name: setup_micromamba
uses: mamba-org/setup-micromamba@v2
uses: mamba-org/setup-micromamba@v3
with:
environment-file: devtools/conda-envs/test_env.yaml
environment-name: pathsimanalysis-test
Expand All @@ -61,7 +61,8 @@ jobs:
- conda-forge

- name: Install MDAnalysis version
uses: MDAnalysis/install-mdanalysis@main
#uses: MDAnalysis/install-mdanalysis@main
uses: MDAnalysis/install-mdanalysis@44cf01496714f057c094d1e9bad304bf91fc1b17

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This is the action in PR MDAnalysis/install-mdanalysis#16 ; once the PR is merged, this action needs to be changed again.

with:
version: ${{ matrix.mdanalysis-version }}
install-tests: true
Expand All @@ -88,7 +89,7 @@ jobs:

- name: codecov
if: github.repository == 'MDAnalysis/pathsimanalysis' && github.event_name != 'schedule'
uses: codecov/codecov-action@v4
uses: codecov/codecov-action@v7
with:
file: coverage.xml
name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
Expand All @@ -101,10 +102,10 @@ jobs:
runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7

- name: Set up Python
uses: actions/setup-python@v4
uses: actions/setup-python@v6
with:
python-version: "3.11"

Expand All @@ -126,10 +127,10 @@ jobs:
runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v4
- uses: actions/checkout@v7

- name: Set up Python
uses: actions/setup-python@v4
uses: actions/setup-python@v6
with:
python-version: "3.11"

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2 changes: 1 addition & 1 deletion .readthedocs.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ sphinx:
build:
os: ubuntu-lts-latest
tools:
python: "mambaforge-4.10"
python: "miniforge3-latest"

python:
install:
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2 changes: 1 addition & 1 deletion devtools/conda-envs/test_env.yaml
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
name: pathsimanalysis-test
channels:
- conda-forge
- defaults
- nodefaults
dependencies:
# Base depends
- python
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2 changes: 1 addition & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -22,10 +22,10 @@ classifiers = [
"License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)",
"Programming Language :: C",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3.13",
"Programming Language :: Python :: 3.14",
"Topic :: Scientific/Engineering",
"Topic :: Software Development :: Libraries :: Python Modules",
]
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