USE_LIBXC=-1 to use libxc pkgs

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edoapra 2022-12-15 18:15:21 -08:00
parent b55ad84b75
commit b022c6a94e
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3 changed files with 10 additions and 0 deletions

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@ -136,6 +136,7 @@ jobs:
nwchem_modules: "qmandpw qmd"
fc: gfortran-11
cc: gcc-11
use_libxc: -1
- os: ubuntu-20.04
experimental: true
mpi_impl: mpich

View file

@ -145,6 +145,9 @@ fi
sudo apt-get -y install gcc-11 gfortran-11 g++-11
fi
fi
if [[ "$USE_LIBXC" == "-1" ]]; then
sudo apt-get -y install libxc-dev
fi
if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept
sh ./"$hpc".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept

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@ -188,3 +188,9 @@ if [[ "$FC" == "gfortran" ]]; then
export NWCHEM_MODULES=$(echo $NWCHEM_MODULES |sed 's/xtb//')
fi
fi
if [[ "$USE_LIBXC" == "-1" ]]; then
unset USE_LIBXC
export LIBXC_LIB=/usr/lib/x86_64-linux-gnu
export LIBXC_INCLUDE=/usr/include
fi