Merge pull request #300 from akhilshajan/hessana

Analytical Hessian
merzlab · Mar 4, 2024 · d202745 · d202745
2 parents f5e64a3 + 604d246
commit d202745
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diff --git a/.github/workflows/mpi.yml b/.github/workflows/mpi.yml
@@ -16,7 +16,7 @@ jobs:
       - name: Install deps
         run: sudo apt-get -y install gfortran openmpi-bin openmpi-common libopenmpi-dev
       - name: Configure mpi
-        run: ./configure --mpi --prefix $PWD/install gnu
+        run: ./configure --mpi --enablef --prefix $PWD/install gnu
       - name: Build mpi
         run: make
       - name: Install mpi
@@ -44,12 +44,14 @@ jobs:
     steps:
       - uses: actions/checkout@v2
       - name: Install deps
-        run: sudo apt-get -y install gfortran cmake openmpi-bin openmpi-common libopenmpi-dev
+        run: |
+             sudo apt-get update
+             sudo apt-get -y install gfortran cmake openmpi-bin openmpi-common libopenmpi-dev
       - name: Configure MPI
         run: |
              mkdir build
              cd build
-             cmake .. -DCOMPILER=GNU -DMPI=TRUE -DCMAKE_INSTALL_PREFIX=$(pwd)/../install
+             cmake .. -DCOMPILER=GNU -DMPI=TRUE -DENABLEF=TRUE -DCMAKE_INSTALL_PREFIX=$(pwd)/../install
       - name: Build MPI
         run: |
              cd build

diff --git a/.github/workflows/serial.yml b/.github/workflows/serial.yml
@@ -16,7 +16,7 @@ jobs:
       - name: Install deps
         run: sudo apt-get -y install gfortran
       - name: Configure serial
-        run: ./configure --serial --prefix $PWD/install gnu
+        run: ./configure --serial --enablef --prefix $PWD/install gnu
       - name: Build serial
         run: make
       - name: Install serial
@@ -42,12 +42,14 @@ jobs:
     steps:
       - uses: actions/checkout@v2
       - name: Install deps
-        run: sudo apt-get -y install gfortran cmake
+        run: |
+             sudo apt-get update
+             sudo apt-get -y install gfortran cmake
       - name: Configure serial
         run: |
              mkdir build
              cd build
-             cmake .. -DCOMPILER=GNU -DCMAKE_INSTALL_PREFIX=$(pwd)/../install
+             cmake .. -DCOMPILER=GNU -DENABLEF=TRUE -DCMAKE_INSTALL_PREFIX=$(pwd)/../install
       - name: Build serial
         run: |
              cd build

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -36,7 +36,7 @@ if(NOT INSIDE_AMBER)
 
 endif()
 
-option(ENABLEF "Enables the compilation of QUICK's time consuming f functions in the ERI code of cuda version." FALSE)
+option(ENABLEF "Enables the support for f functions in the ERI code." FALSE)
 
 # Compiler flags
 # These should really go into cmake/CompilerFlags.cmake but with the
@@ -236,6 +236,11 @@ if(INSIDE_AMBER)
   add_definitions(-DCEW)
 endif()
 
+# set general preprocessor flag for enabling F functions
+if(ENABLEF)
+  add_definitions(-DENABLEF)
+endif()
+
 # CUDA compiler flags
 # --------------------------------------------------------------------
 include(QUICKCudaConfig)