Fix Python workflow (dftd4#251)

* Fix macos version to macos-13
* Pin ASE version to <3.23 for Python 3.7

.github/workflows/fortran-build.yml

@@ -24,7 +24,7 @@ jobs:
           compiler: gnu
           version: 8
 
-        - os: macos-latest
+        - os: macos-13
           build: cmake
           build-type: debug
           compiler: gnu
@@ -36,7 +36,7 @@ jobs:
           compiler: gnu
           version: 9
 
-        - os: macos-latest
+        - os: macos-13
           build: meson
           build-type: debug
           compiler: gnu
@@ -267,6 +267,11 @@ jobs:
         create-args: >-
           python=${{ matrix.python_v }}
 
+    - name: Install ase<3.23 for Python 3.7
+      if: matrix.python_v == '3.7'
+      run: |
+        micromamba install -y -c conda-forge "ase<3.23"
+
     - name: Install GCC (OSX)
       if: ${{ contains(matrix.os, 'macos') }}
       run: |

python/dftd4/test_ase.py

@@ -21,7 +21,7 @@
 from pytest import approx
 
 
-def test_ase_scand4():
+def test_ase_scand4() -> None:
     thr = 1.0e-6
 
     forces = np.array(
@@ -47,11 +47,17 @@ def test_ase_scand4():
 
     atoms.calc = DFTD4(method="SCAN").add_calculator(EMT())
     assert approx(atoms.get_potential_energy(), abs=thr) == 3.6624398683434225
-    energies = [calc.get_potential_energy() for calc in atoms.calc.calcs]
+
+    if hasattr(atoms.calc, "calcs"):
+        calcs = atoms.calc.calcs
+    else:
+        calcs = atoms.calc.mixer.calcs
+
+    energies = [calc.get_potential_energy() for calc in calcs]
     assert approx(energies, abs=thr) == [-0.021665446836610563, 3.684105315180033]
 
 
-def test_ase_tpssd4():
+def test_ase_tpssd4() -> None:
     thr = 1.0e-6
 
     forces = np.array(
@@ -79,5 +85,11 @@ def test_ase_tpssd4():
 
     atoms.calc = DFTD4(method="TPSS").add_calculator(EMT())
     assert approx(atoms.get_potential_energy(), abs=thr) == 4.864016486351274
-    energies = [calc.get_potential_energy() for calc in atoms.calc.calcs]
+
+    if hasattr(atoms.calc, 'calcs'):
+        calcs = atoms.calc.calcs
+    else:
+        calcs = atoms.calc.mixer.calcs
+
+    energies = [calc.get_potential_energy() for calc in calcs]
     assert approx(energies, abs=thr) == [-0.24206732765720396, 5.106083814008478]

python/pyproject.toml

@@ -26,7 +26,10 @@ dependencies = [
    "cffi",
    "numpy",
 ]
-optional-dependencies.ase = ["ase"]
+optional-dependencies.ase = [
+  "ase<3.23; python_version < '3.8'",
+  "ase; python_version >= '3.8'",
+]
 optional-dependencies.qcschema = ["qcelemental"]
 optional-dependencies.pyscf = ["pyscf"]
 optional-dependencies.test = [