Added Gromacs 2024.2

htc/gromacs:2024.2/90-gromacs.sh

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+#!/bin/bash
+
+. /usr/local/gromacs/bin/GMXRC
+

htc/gromacs:2024.2/Dockerfile

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+FROM nvidia/cuda:12.3.2-cudnn9-devel-ubuntu22.04
+
+LABEL opensciencegrid.name="Gromacs 2024.2"
+LABEL opensciencegrid.description="Gromacs 2024.2 for use on OSG"
+LABEL opensciencegrid.url="https://www.gromacs.org/"
+LABEL opensciencegrid.category="Tools"
+LABEL opensciencegrid.definition_url="https://github.com/osg-htc/htc-images"
+
+COPY 90-gromacs.sh /.singularity.d/env/90-gromacs.sh
+
+RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && \
+    apt update && apt install -y --no-install-recommends \
+        build-essential \
+        cmake \
+        curl \
+        wget \
+        && \
+    apt clean && \
+    rm -rf /var/lib/apt/lists/*
+
+# pelican
+RUN URL=$(curl -L -s https://api.github.com/repos/PelicanPlatform/pelican/releases/latest | grep -E "browser_download_url.*/pelican_.*amd64.deb" | head -n 1 |  cut -d : -f 2,3 | tr -d \") && \
+    echo "Picked Pelican version: $URL ..." && \
+    curl -L -o pelican.deb $URL && \
+    URL=$(curl -L -s https://api.github.com/repos/PelicanPlatform/pelican/releases/latest | grep -E "browser_download_url.*/pelican-osdf-compat_.*amd64.deb" | head -n 1 |  cut -d : -f 2,3 | tr -d \") && \
+    echo "Picked Pelican compat version: $URL ..." && \
+    curl -L -o pelican-osdf-compat.deb $URL && \
+    apt install ./pelican.deb ./pelican-osdf-compat.deb && \
+    rm -f pelican.deb pelican-osdf-compat.deb
+
+RUN wget -O /tmp/gromacs.tar.gz http://ftp.gromacs.org/pub/gromacs/gromacs-2024.2.tar.gz && \
+    tar -xvf /tmp/gromacs.tar.gz -C /tmp && \
+    cd /tmp/gromacs* && \
+    mkdir build && \
+    cd /tmp/gromacs*/build && \
+    cmake .. \
+           -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs \
+           -DGMX_SIMD=AVX2_256 \
+           -DGMXAPI=ON \
+           -DGMX_THREAD_MPI=ON \
+           -DGMX_GPU=CUDA \
+           -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda \
+           -DGMX_BUILD_OWN_FFTW=ON \
+           -DGMX_BUILD_HELP=OFF \
+           -DGMX_USE_RDTSCP=OFF \
+           -DGMX_INSTALL_LEGACY_API=ON \
+           -DCMAKE_BUILD_TYPE=Release && \
+    make && \
+    make tests && \
+    make install
+
+