CodeEntropy 2.4.1__tar.gz → 2.4.3__tar.gz

{codeentropy-2.4.1 → codeentropy-2.4.3}/.github/workflows/release.yaml

@@ -111,14 +111,50 @@ jobs:
     needs: tag
     runs-on: ubuntu-24.04
     steps:
-
       - name: create release
+        id: create_release
         uses: softprops/action-gh-release@3d0d9888cb7fd7b750713d6e236d1fcb99157228 # v3.0.2
         with:
           name: v${{ github.event.inputs.version }}
           generate_release_notes: true
           tag_name: ${{ github.event.inputs.version }}
 
+      - name: fetch generated changelog
+        id: changelog
+        if: steps.create_release.outcome == 'success'
+        continue-on-error: true
+        env:
+          GH_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        run: |
+          # generate_release_notes builds the changelog server-side, so pull
+          # it back down here rather than trying to reconstruct it locally.
+          gh release view "${{ github.event.inputs.version }}" --json body -q .body > changelog.txt
+
+      - name: notify Zulip of release
+        if: steps.create_release.outcome == 'success'
+        continue-on-error: true
+        env:
+          ZULIP_BOT_EMAIL: ${{ secrets.ZULIP_BOT_EMAIL }}
+          ZULIP_BOT_API_KEY: ${{ secrets.ZULIP_BOT_API_KEY }}
+          ZULIP_SITE: ${{ secrets.ZULIP_SITE }}
+          REPO: ${{ github.event.repository.name }}
+          TAG: v${{ github.event.inputs.version }}
+          RELEASE_URL: ${{ steps.create_release.outputs.url }}
+        run: |
+          CONTENT=$(cat <<EOF
+          **${REPO}** [${TAG}](${RELEASE_URL}) has been released 🎉
+
+          $(cat changelog.txt)
+          EOF
+          )
+
+          curl -sSf "${ZULIP_SITE}/api/v1/messages" \
+            -u "${ZULIP_BOT_EMAIL}:${ZULIP_BOT_API_KEY}" \
+            --data-urlencode type=stream \
+            --data-urlencode "to=announcements" \
+            --data-urlencode "topic=software releases" \
+            --data-urlencode "content=${CONTENT}"
+
   pypi:
     name: make pypi release
     needs: [tag, release]

{codeentropy-2.4.1 → codeentropy-2.4.3}/CITATION.cff

@@ -76,5 +76,5 @@ keywords:
   - biomolecular simulations
   - protein flexibility
 license: MIT
-version: 2.4.1
-date-released: '2026-08-18'
+version: 2.4.3
+date-released: '2026-08-26'

{codeentropy-2.4.1 → codeentropy-2.4.3}/CodeEntropy/__init__.py

@@ -8,4 +8,4 @@ entropy estimates, supporting a wide range of applications in molecular simulati
 and statistical mechanics.
 """
 
-__version__ = "2.4.1"
+__version__ = "2.4.3"

{codeentropy-2.4.1 → codeentropy-2.4.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.5
 Name: CodeEntropy
-Version: 2.4.1
+Version: 2.4.3
 Summary: CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.
 Keywords: entropy,macromolecular systems,MD simulation
 Author-email: Arghya 'Argo' Chakravorty <arghyac@umich.edu>, Donald Chung-HK <donald.chung@stfc.ac.uk>, Sarah Fegan <sarah.fegan@stfc.ac.uk>, James Gebbie-Rayet <james.gebbie@stfc.ac.uk>, Sarah Harris <sarah.harris@sheffield.ac.uk>, Richard Henchman <rhen7213@uni.sydney.edu.au>, Jonathan Higham <j.higham4@lancaster.ac.uk>, Jas Kalayan <jas.kalayan@stfc.ac.uk>, Ioana Papa <iapapa1@sheffield.ac.uk>
@@ -29,8 +29,10 @@ Requires-Dist: matplotlib>=3.11,<3.12
 Requires-Dist: waterEntropy>=2,<2.3
 Requires-Dist: requests>=2.32,<3.0
 Requires-Dist: rdkit>=2025.9.5
-Requires-Dist: numba>=0.65.0,<0.70
-Requires-Dist: dask-jobqueue>=0.9.0, <0.10
+Requires-Dist: numba>=0.65.1,<0.70
+Requires-Dist: dask>=2026.1.2,<2026.2.0
+Requires-Dist: dask-jobqueue>=0.9.0,<0.10
+Requires-Dist: distributed>=2026.1.2,<2026.2.0
 Requires-Dist: sphinx>=9.1,<9.2 ; extra == "docs"
 Requires-Dist: nbsphinx>=0.9,<1.0 ; extra == "docs"
 Requires-Dist: sphinx_rtd_theme>=3,<3.2 ; extra == "docs"

{codeentropy-2.4.1 → codeentropy-2.4.3}/conda-recipe/meta.yaml

@@ -20,19 +20,19 @@ requirements:
   host:
     - python >=3.12
     - pip
-    - flit-core >=3.4,<4
+    - flit-core >=4,<5
   run:
     - python >=3.12
     - numpy >=2.3,<3.0
     - mdanalysis >=2.10,<3.0
-    - pandas >=3.0,<3.1
+    - pandas >=3,<3.1
     - psutil >=7.1,<8.0
     - pyyaml >=6.0,<7.0
-    - python-json-logger >=2.0,<3.0
-    - rich >=14.2,<15.0
+    - python-json-logger >=4.0,<5.0
+    - rich >=15,<15.1
     - python-art >=6.5,<7.0
     - networkx >=3.6,<3.7
-    - matplotlib >=3.10,<3.11
+    - matplotlib >=3.11,<3.12
     - requests >=2.32,<3.0
     - rdkit>=2025.9.5
     - dask >=2026.1.2,<2026.2.0

{codeentropy-2.4.1 → codeentropy-2.4.3}/pyproject.toml

@@ -50,8 +50,10 @@ dependencies = [
     "waterEntropy>=2,<2.3",
     "requests>=2.32,<3.0",
     "rdkit>=2025.9.5",
-    "numba>=0.65.0,<0.70",
-    "dask-jobqueue>=0.9.0, <0.10",
+    "numba>=0.65.1,<0.70",
+    "dask>=2026.1.2,<2026.2.0",
+    "dask-jobqueue>=0.9.0,<0.10",
+    "distributed>=2026.1.2,<2026.2.0",
 ]
 
 [project.urls]