Parallel Stream File Parsing with ray.io

.github/workflows/build.yml

@@ -15,6 +15,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
+        numpy-version: ['numpy<2.0', 'numpy>=2.0']
         python-version: ['3.9', '3.10', '3.11']
 
     # Skip CI if 'skip ci' is contained in latest commit message
@@ -23,15 +24,17 @@ jobs:
     steps:
 
     - uses: actions/checkout@v4
-    - name: Set up Python ${{ matrix.python-version }}
+    - name: Set up Python ${{ matrix.python-version }} and ${{ matrix.numpy-version }}
       uses: actions/setup-python@v5
       with:
         python-version: ${{ matrix.python-version }}
 
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
+        pip install "${{ matrix.numpy-version }}"
         pip install -e .
+        pip install ray
 
     - name: Test with pytest
       run: |

reciprocalspaceship/dataset.py

@@ -1234,7 +1234,11 @@ def hkl_to_asu(self, inplace=False, anomalous=False):
         # Compute new HKLs and phase shifts
         hkls = dataset.get_hkls()
         compressed_hkls, inverse = np.unique(hkls, axis=0, return_inverse=True)
-        inverse = inverse.squeeze(-1)
+
+        # The behavior of np.unique changed with v2.0. This block maintains v1 compatibility
+        if inverse.shape[-1] == 1:
+            inverse = inverse.squeeze(-1)
+
         asu_hkls, isym, phi_coeff, phi_shift = hkl_to_asu(
             compressed_hkls, dataset.spacegroup, return_phase_shifts=True
         )