Support up to pandas 3

.github/workflows/test.yml

@@ -38,10 +38,17 @@ jobs:
         #python setup.py install
         pip install . 
     - name: Install python-ace
-      run: |    
+      run: |
         if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
         #python setup.py install
-        pip install . 
+        pip install .
+    - name: Install maxvolpy
+      run: |
+        # pip install . does not run the setup.py install hook that installs
+        # the vendored maxvolpy, so install it explicitly. Its setup.py imports
+        # Cython and numpy at the top level, hence no build isolation.
+        pip install cython
+        pip install --no-build-isolation ./lib/maxvolpy
     - name: Test with python-ace with tensorpotential
       run: |
         python -m pytest tests/ --runtensorpot

setup.py

@@ -194,7 +194,7 @@ def build_extension(self, ext: CMakeExtension) -> None:
     url='https://github.com/ICAMS/python-ace',
     install_requires=['numpy<=1.26.4',
                       'ase',
-                      'pandas<=2.0',
+                      'pandas>=2,<4',
                       'ruamel.yaml',
                       'psutil',
                       'scikit-learn<=1.4.2'

tests/test_PyACECalculator.py

@@ -188,7 +188,11 @@ def test_fcc_stress():
 
 
 def test_relaxation():
-    from ase.constraints import UnitCellFilter
+    try:
+        from ase.filters import UnitCellFilter
+    except ImportError:
+        # ase < 3.23
+        from ase.constraints import UnitCellFilter
     from ase.optimize import QuasiNewton
 
     calc = PyACECalculator(basis_set="tests/Al.pbe.rhocore-v2.ace")