Skip compiling SMD by default

.github/workflows/ci_macos/deps_apt.sh

@@ -1,2 +1,2 @@
 #!/usr/bin/env bash
-brew reinstall gcc
+#brew reinstall gcc

.github/workflows/publish.yml

@@ -17,7 +17,7 @@ jobs:
       - name: Build wheels
         run: |
             docker run --rm -v ${{ github.workspace }}:/src/pyscf \
-            -e CMAKE_BUILD_PARALLEL_LEVEL=4 \
+            -e CMAKE_BUILD_PARALLEL_LEVEL=4 -e CMAKE_CONFIGURE_ARGS="-DENABLE_SMD=ON" \
             pyscf/pyscf-pypa-env:latest \
             bash /src/pyscf/docker/pypa-env/build-wheels.sh
       - name: List available wheels
@@ -58,7 +58,7 @@ jobs:
             yum install -y openblas-devel gcc && \
             export src=${GITHUB_WORKSPACE:-/src/pyscf} && \
             export dst=${GITHUB_WORKSPACE:-/src/pyscf}/linux-wheels && \
-            export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF" && \
+            export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF -DENABLE_SMD=ON" && \
             export CMAKE_BUILD_PARALLEL_LEVEL=4 && \
             mkdir -p /root/wheelhouse $src/linux-wheels && \
             sed -i "/            if basename(fn) not in needed_libs:/s/basename.*libs/1/" /opt/_internal/pipx/venvs/auditwheel/lib/python*/site-packages/auditwheel/wheel_abi.py && \
@@ -111,7 +111,7 @@ jobs:
         env:
           CIBW_BUILD: cp311-macosx_x86_64
           CIBW_BUILD_VERBOSITY: "1"
-          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
+          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF -DENABLE_SMD=ON"
           CMAKE_BUILD_PARALLEL_LEVEL: "4"
         with:
           output-dir: mac-wheels
@@ -137,7 +137,7 @@ jobs:
           CIBW_BUILD_VERBOSITY: "1"
           # Cross-platform build for arm64 wheels on x86 platform
           CIBW_ARCHS_MACOS: "x86_64 universal2 arm64"
-          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF"
+          CMAKE_CONFIGURE_ARGS: "-DWITH_F12=OFF -DENABLE_SMD=OFF"
           CMAKE_BUILD_PARALLEL_LEVEL: "4"
           CMAKE_OSX_ARCHITECTURES: arm64
         with:
@@ -168,6 +168,7 @@ jobs:
       - name: Publish to conda
         run: |
           export CMAKE_BUILD_PARALLEL_LEVEL=4
+          export CMAKE_CONFIGURE_ARGS="-DENABLE_SMD=ON"
           export ANACONDA_API_TOKEN=${{ secrets.ANACONDA_TOKEN }}
           conda install -y anaconda-client conda-build
           conda config --set anaconda_upload yes

pyscf/lib/CMakeLists.txt

@@ -149,7 +149,11 @@ add_subdirectory(ri)
 #add_subdirectory(localizer)
 add_subdirectory(pbc)
 add_subdirectory(agf2)
-add_subdirectory(solvent)
+
+option(ENABLE_SMD "Compiling SMD Fortran code" OFF)
+if(ENABLE_SMD)
+  add_subdirectory(solvent)
+endif(ENABLE_SMD)
 
 # Overwrite CMAKE_C_CREATE_SHARED_LIBRARY in Modules/CMakeCInformation.cmake
 # to remove the SONAME flag in the so file. The soname information causes

pyscf/solvent/__init__.py

@@ -12,7 +12,7 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-from pyscf.solvent import ddcosmo, pcm, smd
+from pyscf.solvent import ddcosmo, pcm
 
 def ddCOSMO(method_or_mol, solvent_obj=None, dm=None):
     '''Initialize ddCOSMO model.

pyscf/solvent/smd.py

@@ -252,7 +252,12 @@ def smd_radii(alpha):
 
 import ctypes
 from pyscf.lib import load_library
-libsolvent = load_library('libsolvent')
+try:
+    libsolvent = load_library('libsolvent')
+except NameError:
+    # SMD module was not compiled
+    libsolvent = None
+
 def get_cds_legacy(smdobj):
     mol = smdobj.mol
     natm = mol.natm

pyscf/solvent/test/test_smd.py

@@ -52,6 +52,10 @@ def _check_smd(atom, e_ref, solvent='water'):
     assert numpy.abs(e_cds - e_ref) < 1e-3
 
 class KnownValues(unittest.TestCase):
+    def setUp(self):
+        if smd.libsolvent is None:
+            raise self.SkipTest('SMD Fortran library not compiled')
+
     def test_cds_solvent(self):
         smdobj = smd.SMD(mol)
         smdobj.sasa_ng = 590
@@ -227,4 +231,4 @@ def test_Cl(self):
 
 if __name__ == "__main__":
     print("Full Tests for SMDs")
-    unittest.main()
+    unittest.main()

pyscf/solvent/test/test_smd_grad.py

@@ -75,6 +75,10 @@ def _check_grad(atom, solvent='water'):
     assert numpy.linalg.norm(fd_cds - grad_cds) < 1e-8
 
 class KnownValues(unittest.TestCase):
+    def setUp(self):
+        if smd.libsolvent is None:
+            raise self.SkipTest('SMD Fortran library not compiled')
+
     def test_grad_water(self):
         mf = dft.rks.RKS(mol, xc='b3lyp').SMD()
         mf.grids.atom_grid = (99,590)
@@ -235,4 +239,4 @@ def test_Br(self):
 
 if __name__ == "__main__":
     print("Full Tests for Gradient of SMD")
-    unittest.main()
+    unittest.main()

pyscf/solvent/test/test_smd_hessian.py

@@ -67,6 +67,10 @@ def _check_hess(atom, solvent='water'):
     assert(numpy.linalg.norm(hess_cds[0,:,0,:] - h_fd) < 1e-3)
 
 class KnownValues(unittest.TestCase):
+    def setUp(self):
+        if smd.libsolvent is None:
+            raise self.SkipTest('SMD Fortran library not compiled')
+
     def test_h2o(self):
         h2o = gto.Mole()
         h2o.atom = '''
@@ -210,4 +214,4 @@ def test_Br(self):
 
 if __name__ == "__main__":
     print("Full Tests for Hessian of SMD")
-    unittest.main()
+    unittest.main()