Merge branch 'v0.6.17' of https://github.com/bytedance/gpu4pyscf into…

… v0.6.17
bytedance · Jan 18, 2024 · bea6772 · bea6772
2 parents 05bd483 + edef5bd
commit bea6772
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Showing 4 changed files with 8 additions and 1 deletion.
diff --git 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
@@ -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
@@ -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
diff --git 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