diff --git a/nwx_build_environment/add_libint.dockerfile b/nwx_build_environment/add_libint.dockerfile new file mode 100644 index 0000000..1555f1b --- /dev/null +++ b/nwx_build_environment/add_libint.dockerfile @@ -0,0 +1,15 @@ +FROM nwx_buildenv:latest + +ARG VERSION=2.9.0 +ARG COMPILER=gcc-11 + +# Install libfort ## +RUN cd /tmp \ + && wget https://github.com/evaleev/libint/releases/download/v${VERSION}/libint-${VERSION}.tgz \ + && tar -zxf libint-${VERSION}.tgz \ + && cd libint-${VERSION} \ + && cmake -Bbuild -H. -GNinja \ + -DCMAKE_INSTALL_PREFIX=/nwx_dependencies/${COMPILER} \ + -DCMAKE_TOOLCHAIN_FILE=/toolchains/${COMPILER}.cmake \ + && cmake --build build --target install --parallel \ + && rm -rf /tmp/libint-${VERSION} diff --git a/nwx_build_environment/buildenv.sh b/nwx_build_environment/buildenv.sh index 3c4d930..15cb791 100755 --- a/nwx_build_environment/buildenv.sh +++ b/nwx_build_environment/buildenv.sh @@ -1,7 +1,7 @@ docker build -t nwx_buildenv -f nwx_buildenv.dockerfile . # Build dependencies with both GCC and Clang -deps=("cereal" "gauxc" "libfort" "spdlog") +deps=("cereal" "gauxc" "libfort" "spdlog" "libint") for dep in "${deps[@]}" do docker build -t nwx_buildenv -f add_${dep}.dockerfile --build-arg COMPILER=gcc-11 . diff --git a/nwx_build_environment/nwx_buildenv.dockerfile b/nwx_build_environment/nwx_buildenv.dockerfile index db4880a..211e842 100644 --- a/nwx_build_environment/nwx_buildenv.dockerfile +++ b/nwx_build_environment/nwx_buildenv.dockerfile @@ -18,7 +18,7 @@ RUN apt-get update \ libboost-all-dev \ libopenblas-base libopenblas-dev \ libscalapack-openmpi-dev \ - # libint2-dev \ + wget \ libxml2-dev \ libxslt-dev \ nwchem \