Add fortran compiler in conda build

Author: sunqm

.github/workflows/publish.yml

@@ -172,7 +172,6 @@ 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

conda/build.sh

@@ -13,7 +13,7 @@ set -x -e
 
 # C extensions must be installed with sequential BLAS library
 # https://pyscf.org/install.html#using-optimized-blas
-export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF -DBLA_VENDOR=Intel10_64lp_seq"
+export CMAKE_CONFIGURE_ARGS="-DWITH_F12=OFF -DENABLE_SMD=ON -DBLA_VENDOR=Intel10_64lp_seq"
 
 # env PYTHON not defined in certain conda-build version
 # $PYTHON -m pip install . -vv

conda/meta.yaml

@@ -19,6 +19,7 @@ requirements:
     - mkl
     - {{ compiler('c') }}
     - {{ compiler('cxx') }}
+    - {{ compiler('fortran') }}
   host:
     - python
   run: