try mkl for fftw

leeping · Aug 2, 2024 · 2fabbb1 · 2fabbb1
1 parent 7c44636
commit 2fabbb1
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diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -89,10 +89,10 @@ jobs:
         cd gromacs-5.1.5
         cp -r cmake cmake_s
         cd cmake
-        cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=fftw3 ..
+        cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=mkl ..
         make -j 8 && make install
         cd ../cmake_s
-        cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_FFT_LIBRARY=fftw3 ..
+        cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_FFT_LIBRARY=mkl ..
         make -j 8 && make install
         cd ..
         . $GITHUB_WORKSPACE/opt/gromacs/5.1.5/bin/GMXRC.bash

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -23,6 +23,7 @@ dependencies:
   - ambertools
   - ndcctools
   - geometric
+  - mkl
   #- cmake <=3.27
   #- libglib <2.79
   #- libgcc-ng <14