Merge pull request #649 from ATM-Jahid/bump-py

Update python and cibuildwheel versions

.github/workflows/build-wheels.yml

@@ -24,7 +24,7 @@ jobs:
         with:
           python-version: '3.x'
       - name: Install cibuildwheel
-        run: python -m pip install cibuildwheel==2.9.0
+        run: python -m pip install cibuildwheel==2.19.1
 
       - name: Build wheels
         run: |

quippy/Makefile

@@ -86,7 +86,7 @@ F2PY_LINK_ARGS = $(shell ${PYTHON} -c 'import sys; print(" ".join([arg for arg i
 all: build
 
 f90wrap:
-	${PIP} install ${QUIPPY_INSTALL_OPTS} "f90wrap>=0.2.6"
+	${PIP} install ${QUIPPY_INSTALL_OPTS} "f90wrap>=0.2.6,<0.2.14"
 
 clean:
 	rm -f _quippy${EXT_SUFFIX} ${F90WRAP_FILES} ${WRAP_FPP_FILES}

quippy/setup.py

@@ -90,7 +90,7 @@ def build_extension(self, ext):
         'Programming Language :: Python :: 3.9',
     ],
     url='https://github.com/libAtoms/QUIP',
-    install_requires=['numpy>=1.13', 'f90wrap>=0.2.6', 'ase>=3.17.0'],
+    install_requires=['numpy>=1.13,<2', 'f90wrap>=0.2.6', 'ase>=3.17.0'],
     python_requires=">=3.6",
     packages=['quippy'],
     package_data={'quippy': package_data_files},

tests/test_gappot.py

@@ -36,7 +36,7 @@ def setUp(self):
 
         self.f = np.zeros((3, len(self.at)), order='F')
 
-        self.energy_ref = self.at_orig.info['energy']
+        self.energy_ref = self.at_orig.get_potential_energy()
         self.forces_ref = self.at_orig.arrays['force']
 
         self.at.calc = self.pot_calculator