Merge pull request #164 from NWChemEx/libint

Libint
NWChemEx · Dec 2, 2024 · 3b6efd7 · 3b6efd7
2 parents db8752a + 868e1bc
commit 3b6efd7
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Showing 3 changed files with 17 additions and 2 deletions.
diff --git a/nwx_build_environment/add_libint.dockerfile 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
@@ -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
@@ -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 \