Update CI workflow (#59)

* downgrade MacOS version
* add Python 3.11 and 3.12 for testing
* Fix ASE test for changed SumCalculator API
* Remove Python 3.7 support

.github/workflows/build.yml

@@ -24,7 +24,7 @@ jobs:
           compiler: gnu
           version: 8
 
-        - os: macos-latest
+        - os: macos-12
           build: cmake
           build-type: debug
           compiler: gnu
@@ -36,7 +36,7 @@ jobs:
           compiler: gnu
           version: 9
 
-        - os: macos-latest
+        - os: macos-12
           build: meson
           build-type: debug
           compiler: gnu
@@ -242,7 +242,7 @@ jobs:
       matrix:
         os: [ubuntu-latest]
         gcc_v: [10]
-        python_v: ['3.7', '3.8', '3.9', '3.10']
+        python_v: ['3.8', '3.9', '3.10', '3.11', '3.12']
 
     env:
       FC: gfortran

python/dftd3/test_ase.py

@@ -14,6 +14,8 @@
 # You should have received a copy of the Lesser GNU General Public License
 # along with s-dftd3.  If not, see <https://www.gnu.org/licenses/>.
 
+from typing import Iterator
+
 import numpy as np
 import pytest
 from pytest import approx, raises
@@ -27,6 +29,12 @@
     ase = None
 
 
+def get_calcs(calc) -> Iterator[ase.calculators.calculator.Calculator]:
+    if hasattr(calc, "mixer"):
+        calc = calc.mixer
+    yield from calc.calcs
+
+
 @pytest.mark.skipif(ase is None, reason="requires ase")
 def test_ase_scand4():
     thr = 1.0e-6
@@ -54,7 +62,7 @@ def test_ase_scand4():
 
     atoms.calc = DFTD3(method="SCAN", damping="d3bj").add_calculator(EMT())
     assert atoms.get_potential_energy() == approx(3.6452960962398406, abs=thr)
-    energies = [calc.get_potential_energy() for calc in atoms.calc.calcs]
+    energies = [calc.get_potential_energy() for calc in get_calcs(atoms.calc)]
     assert energies == approx([-0.03880921894019244, 3.684105315180033], abs=thr)
 
 
@@ -87,5 +95,5 @@ def test_ase_tpssd4():
 
     atoms.calc = DFTD3(method="TPSS", damping="d3zero").add_calculator(EMT())
     assert atoms.get_potential_energy() == approx(4.963774668847532, abs=thr)
-    energies = [calc.get_potential_energy() for calc in atoms.calc.calcs]
+    energies = [calc.get_potential_energy() for calc in get_calcs(atoms.calc)]
     assert energies == approx([-0.14230914516094673, 5.106083814008478], abs=thr)

python/mesonpep517.toml

@@ -14,11 +14,11 @@ classifiers = [
   "Intended Audience :: Science/Research",
   "Programming Language :: Fortran",
   "Programming Language :: Python :: 3",
-  "Programming Language :: Python :: 3.7",
   "Programming Language :: Python :: 3.8",
   "Programming Language :: Python :: 3.9",
   "Programming Language :: Python :: 3.10",
   "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
   "Topic :: Scientific/Engineering :: Chemistry",
   "Topic :: Scientific/Engineering :: Physics",
 ]

python/setup.cfg

@@ -18,11 +18,11 @@ classifiers =
     Programming Language :: Fortran
     Programming Language :: Python :: 3 :: Only
     Programming Language :: Python :: 3
-    Programming Language :: Python :: 3.7
     Programming Language :: Python :: 3.8
     Programming Language :: Python :: 3.9
     Programming Language :: Python :: 3.10
     Programming Language :: Python :: 3.11
+    Programming Language :: Python :: 3.12
     Topic :: Scientific/Engineering :: Chemistry
 
 [options]
@@ -36,7 +36,7 @@ tests_require =
     ase
     pyscf
     qcelemental
-python_requires = >=3.7
+python_requires = >=3.8
 
 [options.extras_require]
 ase = ase