diff --git a/.github/workflows/build-wheels.yml b/.github/workflows/build-wheels.yml index b9a2bc7fa..f4bc089d7 100644 --- a/.github/workflows/build-wheels.yml +++ b/.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: | diff --git a/quippy/Makefile b/quippy/Makefile index 1be91e152..41968c538 100644 --- a/quippy/Makefile +++ b/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} diff --git a/quippy/setup.py b/quippy/setup.py index 1df87ec9c..26da8441c 100644 --- a/quippy/setup.py +++ b/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}, diff --git a/tests/test_gappot.py b/tests/test_gappot.py index 6761cfcdb..9740090d1 100644 --- a/tests/test_gappot.py +++ b/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