diff --git a/dockerfiles/manylinux/build_wheels.sh b/dockerfiles/manylinux/build_wheels.sh index a4f444f9..e95df9f7 100644 --- a/dockerfiles/manylinux/build_wheels.sh +++ b/dockerfiles/manylinux/build_wheels.sh @@ -15,7 +15,7 @@ export PATH=$CUDA_HOME/bin:$PATH export LD_LIBRARY_PATH=$CUDA_HOME/lib64:$LD_LIBRARY_PATH # blas is required by DFTD3 and DFTD4 -yum install openblas-devel +yum install -y openblas-devel # Compile wheels rm -rf /gpu4pyscf/wheelhouse diff --git a/gpu4pyscf/__init__.py b/gpu4pyscf/__init__.py index 771060af..ea5e78a2 100644 --- a/gpu4pyscf/__init__.py +++ b/gpu4pyscf/__init__.py @@ -1,4 +1,5 @@ from . import lib, grad, hessian, solvent, scf, dft + __version__ = '0.6.17' # monkey patch libxc reference due to a bug in nvcc diff --git a/gpu4pyscf/lib/dftd3.py b/gpu4pyscf/lib/dftd3.py index cda54158..f92798eb 100644 --- a/gpu4pyscf/lib/dftd3.py +++ b/gpu4pyscf/lib/dftd3.py @@ -69,6 +69,7 @@ def __init__(self, mol, xc, version='d3bj', atm=False): err, ctypes.create_string_buffer(xc.encode(), size=50), ctypes.c_bool(atm)) + libdftd3.dftd3_delete_error(ctypes.byref(err)) def __del__(self): @@ -106,5 +107,7 @@ def get_dispersion(self, grad=False): res.update(gradient=_gradient) if _sigma is not None: res.update(virial=_sigma) + libdftd3.dftd3_delete_error(ctypes.byref(err)) + return res \ No newline at end of file diff --git a/gpu4pyscf/lib/dftd4.py b/gpu4pyscf/lib/dftd4.py index 61ad2bc2..f361c604 100644 --- a/gpu4pyscf/lib/dftd4.py +++ b/gpu4pyscf/lib/dftd4.py @@ -57,6 +57,7 @@ def __init__(self, mol, xc, atm=False): err, ctypes.create_string_buffer(xc.encode(), size=50), ctypes.c_bool(atm)) + libdftd4.dftd4_delete_error(ctypes.byref(err)) def __del__(self): @@ -94,5 +95,7 @@ def get_dispersion(self, grad=False): res.update(gradient=_gradient) if _sigma is not None: res.update(virial=_sigma) + libdftd4.dftd4_delete_error(ctypes.byref(err)) + return res \ No newline at end of file