Stabilize CI test runs with deterministic environment settings

.github/workflows/daily.yaml

@@ -9,6 +9,13 @@ concurrency:
   group: daily-${{ github.ref }}
   cancel-in-progress: true
 
+env:
+  OMP_NUM_THREADS: 1
+  MKL_NUM_THREADS: 1
+  OPENBLAS_NUM_THREADS: 1
+  NUMEXPR_NUM_THREADS: 1
+  PYTHONHASHSEED: 0
+
 jobs:
   unit:
     name: Unit (${{ matrix.os }}, py${{ matrix.python-version }})
@@ -37,4 +44,4 @@ jobs:
           python -m pip install -e .[testing]
 
       - name: Run unit tests
-        run: python -m pytest tests/unit
+        run: python -m pytest tests/unit -n auto --dist=loadscope

.github/workflows/pr.yaml

@@ -7,11 +7,19 @@ concurrency:
   group: pr-${{ github.ref }}
   cancel-in-progress: true
 
+env:
+  OMP_NUM_THREADS: 1
+  MKL_NUM_THREADS: 1
+  OPENBLAS_NUM_THREADS: 1
+  NUMEXPR_NUM_THREADS: 1
+  PYTHONHASHSEED: 0
+
 jobs:
   unit:
     name: Unit
     runs-on: ${{ matrix.os }}
     timeout-minutes: 25
+
     strategy:
       fail-fast: false
       matrix:
@@ -33,8 +41,10 @@ jobs:
           python -m pip install --upgrade pip
           python -m pip install -e .[testing]
 
-      - name: Pytest (unit) • ${{ matrix.os }}, ${{ matrix.python-version }}
-        run: python -m pytest tests/unit
+      - name: Run unit tests
+        run: |
+          python -m pytest tests/unit -n auto --dist=loadscope
+
 
   discover-systems:
     name: Discover regression systems
@@ -63,6 +73,7 @@ jobs:
           SYSTEMS=$(python -m tests.regression.list_systems)
           echo "systems=$SYSTEMS" >> $GITHUB_OUTPUT
 
+
   regression-quick:
     name: Regression (fast) • ${{ matrix.system }}
     needs: [unit, discover-systems]
@@ -84,23 +95,16 @@ jobs:
           python-version: "3.14"
           cache: pip
 
-      - name: Cache testdata
-        uses: actions/cache@v4
-        with:
-          path: .testdata
-          key: codeentropy-testdata-${{ runner.os }}-py314
-
       - name: Install testing dependencies
         run: |
           python -m pip install --upgrade pip
           python -m pip install -e .[testing]
 
-      - name: Run fast regression tests (per system)
+      - name: Run fast regression tests
         run: |
           python -m pytest tests/regression \
             -m "not slow" \
-            -n auto \
-            --dist=loadscope \
+            -n 0 \
             -k "${{ matrix.system }}" \
             -vv \
             --durations=20
@@ -114,6 +118,7 @@ jobs:
             .testdata/**
             /tmp/pytest-of-*/pytest-*/**
 
+
   docs:
     name: Docs
     needs: unit
@@ -147,8 +152,10 @@ jobs:
           name: docs-html
           path: docs/_build/html
 
+
   pre-commit:
     name: Pre-commit
+    needs: unit
     runs-on: ubuntu-24.04
     timeout-minutes: 15
 
@@ -176,6 +183,7 @@ jobs:
             exit 1
           }
 
+
   coverage:
     name: Coverage
     needs: unit
@@ -203,6 +211,8 @@ jobs:
             --cov CodeEntropy \
             --cov-report term-missing \
             --cov-report xml \
+            -n auto \
+            --dist=loadscope \
             -q
 
       - name: Upload coverage to Coveralls

.github/workflows/weekly-regression.yaml

@@ -9,6 +9,13 @@ concurrency:
   group: weekly-regression-${{ github.ref }}
   cancel-in-progress: true
 
+env:
+  OMP_NUM_THREADS: 1
+  MKL_NUM_THREADS: 1
+  OPENBLAS_NUM_THREADS: 1
+  NUMEXPR_NUM_THREADS: 1
+  PYTHONHASHSEED: 0
+
 jobs:
   discover:
     name: Discover regression systems
@@ -75,7 +82,7 @@ jobs:
           pytest tests/regression \
             -k "${{ matrix.system }}" \
             --run-slow \
-            -n auto \
+            -n 1 \
             --dist=loadscope \
             -vv \
             --durations=20

CodeEntropy/entropy/workflow.py

@@ -165,7 +165,7 @@ def _build_shared_data(
             "universe": self._universe,
             "reduced_universe": reduced_universe,
             "levels": levels,
-            "groups": dict(groups),
+            "groups": dict(sorted(groups.items())),
             "start": traj.start,
             "end": traj.end,
             "step": traj.step,
@@ -319,7 +319,7 @@ def _compute_water_entropy(
 
         water_entropy = WaterEntropy(self._args, self._reporter)
 
-        for group_id in water_groups.keys():
+        for group_id in sorted(water_groups.keys()):
             water_entropy.calculate_and_log(
                 universe=self._universe,
                 start=traj.start,

CodeEntropy/levels/dihedrals.py

@@ -105,7 +105,7 @@ def build_conformational_states(
                 progress.advance(task)
             return states_ua, states_res
 
-        for group_id in groups.keys():
+        for group_id in sorted(groups.keys()):
             molecules = groups[group_id]
             if not molecules:
                 if progress is not None and task is not None: