update v3.5.1: add rr2026-v3.

.github/workflows/lint.yml

@@ -0,0 +1,41 @@
+name: Lint
+
+on:
+  pull_request:
+  push:
+    branches:
+      - main
+      - master
+      - stable
+      - dev
+    paths:
+      - '**.py'
+
+jobs:
+  lint:
+    if: github.head_ref != 'stable'
+    # if: github.actor != 'github-actions[bot]'
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Setup Miniconda
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: ci-env
+          environment-file: environment.yaml
+          auto-activate-base: false
+          use-mamba: true
+          mamba-version: "*"
+
+      - name: Add dev dependencies
+        shell: bash -l {0}
+        run: conda env update -n ci-env -f environment-dev.yaml
+
+      - name: Run ruff
+        shell: bash -l {0}
+        run: ruff check .
+      - name: Run black
+        shell: bash -l {0}
+        run: black --check .

.github/workflows/publish.yml

@@ -0,0 +1,104 @@
+name: Publish
+
+on:
+  pull_request:
+    branches:
+      - stable
+    types:
+      - closed
+
+jobs:
+  Tag:
+    if: github.event.pull_request.merged == true
+    runs-on: ubuntu-latest
+
+    outputs:
+      new_tag: ${{ steps.tag_version.outputs.new_tag }}
+
+    steps:
+      ############################################################
+      # Checkout stable branch
+      ############################################################
+      - name: Checkout stable
+        uses: actions/checkout@v3
+        with:
+          ref: stable
+          fetch-depth: 0
+
+      ############################################################
+      # Create tag
+      ############################################################
+      - name: Bump version and push tag
+        id: tag_version
+        uses: mathieudutour/github-tag-action@v5.6
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          release_branches: stable
+          tag_prefix: ""
+
+      ############################################################
+      # Create GitHub Release
+      ############################################################
+      - name: Create Release
+        uses: actions/create-release@v1
+        with:
+          tag_name: ${{ steps.tag_version.outputs.new_tag }}
+          release_name: Release ${{ steps.tag_version.outputs.new_tag }}
+          body: ${{ steps.tag_version.outputs.changelog }}
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+
+      ############################################################
+      # Generate CHANGELOG
+      ############################################################
+      - name: Setup Ruby
+        uses: ruby/setup-ruby@v1
+        with:
+          ruby-version: 3
+          bundler-cache: true
+
+      - name: Generate CHANGELOG
+        env:
+          CHANGELOG_GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        run: |
+          gem install github_changelog_generator
+          AUTH=$(echo $GITHUB_REPOSITORY | sed -e 's/\// /g' | awk '{print "--user " $1 " --project " $2}')
+          github_changelog_generator $AUTH --no-unreleased
+
+      ############################################################
+      # Update _version.py
+      ############################################################
+      - name: Update _version.py
+        env:
+          TAG: ${{ steps.tag_version.outputs.new_tag }}
+        run: |
+          folder=$(dirname $(find . -name _version.py))
+          echo "__version__ = \"$TAG\"" > $folder/_version.py
+
+      ############################################################
+      # Commit updated files
+      ############################################################
+      - name: Commit files
+        run: |
+          git config --local user.email "joan.herisson@univ-evry.fr"
+          git config --local user.name "breakthewall"
+          git add -A
+          git commit -m "chore(release): update changelog and version" || echo "No changes to commit"
+
+      ############################################################
+      # Push back to stable
+      ############################################################
+      - name: Push changes to stable
+        uses: ad-m/github-push-action@master
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          branch: stable
+
+      ############################################################
+      # Update main branch
+      ############################################################
+      - name: Update main branch
+        uses: ad-m/github-push-action@master
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          branch: main

.github/workflows/test.yml

@@ -1,39 +1,43 @@
-# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
-# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
-
 name: Tests
 
 on:
-
+  pull_request:
   push:
-    branches: [ main, master, dev ]
+    branches:
+      - main
+      - master
+      - stable
     paths:
       - '**.py'
-  pull_request:
-    branches: [ main, master ]
 
 jobs:
+  test:
+    if: github.head_ref != 'stable'
+    # if: github.actor != 'github-actions[bot]'
+    name: Test on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
 
-  Test:
-
-    runs-on: ${{ matrix.os }}-latest
     strategy:
+      fail-fast: false
       matrix:
-        os: ["ubuntu", "macos", "windows"]
-    defaults:
-      run:
-        shell: bash -l {0}
+        os: [ubuntu-latest, macos-latest, windows-latest]
 
     steps:
-      - name: Checkout package repository
-        uses: actions/checkout@v2
-      - name: Deploying miniconda
-        uses: conda-incubator/setup-miniconda@v2
+      - uses: actions/checkout@v4
+
+      - name: Setup Miniconda
+        uses: conda-incubator/setup-miniconda@v3
         with:
-          miniconda-version: "latest"
+          activate-environment: ci-env
           environment-file: environment.yaml
-          activate-environment: test
-      - name: Building & Testing conda package
-        run: |
-          conda install -y python pytest pytest-mock
-          python -m pytest
+          auto-activate-base: false
+          use-mamba: true
+          mamba-version: "*"
+
+      - name: Add dev dependencies
+        shell: bash -l {0}
+        run: conda env update -n ci-env -f environment-dev.yaml
+
+      - name: Run tests
+        shell: bash -l {0}
+        run: python -m pytest

CHANGELOG.md

@@ -1,5 +1,13 @@
 # Changelog
 
+## [3.5.0](https://github.com/brsynth/rr_cache/tree/3.5.0) (2026-02-18)
+
+[Full Changelog](https://github.com/brsynth/rr_cache/compare/3.4.1...3.5.0)
+
+## [3.4.1](https://github.com/brsynth/rr_cache/tree/3.4.1) (2025-11-04)
+
+[Full Changelog](https://github.com/brsynth/rr_cache/compare/3.4.0...3.4.1)
+
 ## [3.4.0](https://github.com/brsynth/rr_cache/tree/3.4.0) (2025-10-22)
 
 [Full Changelog](https://github.com/brsynth/rr_cache/compare/3.3.2...3.4.0)

README.md

@@ -48,8 +48,8 @@ For less loading time and memory footprint, a part of the cache can be loaded:
 ```python
 from rr_cache import rrCache
 
-cache = rrCache(['cid_strc'])
-cache.get_compound('MNXM2')
+cache = rrCache(["cid_strc"])
+cache.get_compound("MNXM2")
 ```
 ***From CLI***
 ```sh

environment-dev.yaml

@@ -0,0 +1,12 @@
+name: rr_cache
+channels:
+  - conda-forge
+  - nodefaults
+dependencies:
+  - pytest
+  - pytest-cov
+  - pytest-mock
+  - pytest-monitor
+  - black
+  - ruff
+  - mypy

environment.yaml

@@ -3,7 +3,8 @@ channels:
   - conda-forge
 dependencies:
   - python
-  - brs_utils>=1.22.1
+  - brs_utils>=1.26.0
   - requests
   - rdkit
   - colored
+  - pandas