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USE_LIBXC=-1 to use libxc pkgs
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1
.github/workflows/github_actions.yml
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1
.github/workflows/github_actions.yml
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@ -136,6 +136,7 @@ jobs:
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nwchem_modules: "qmandpw qmd"
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fc: gfortran-11
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cc: gcc-11
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use_libxc: -1
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- os: ubuntu-20.04
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experimental: true
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mpi_impl: mpich
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@ -145,6 +145,9 @@ fi
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sudo apt-get -y install gcc-11 gfortran-11 g++-11
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fi
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fi
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if [[ "$USE_LIBXC" == "-1" ]]; then
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sudo apt-get -y install libxc-dev
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fi
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if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
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sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT --eula accept
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sh ./"$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
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export NWCHEM_MODULES=$(echo $NWCHEM_MODULES |sed 's/xtb//')
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fi
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fi
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if [[ "$USE_LIBXC" == "-1" ]]; then
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unset USE_LIBXC
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export LIBXC_LIB=/usr/lib/x86_64-linux-gnu
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export LIBXC_INCLUDE=/usr/include
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fi
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