diff --git a/files/image-builder/gromacs.yaml b/files/image-builder/gromacs.yaml new file mode 100644 index 0000000..db3884c --- /dev/null +++ b/files/image-builder/gromacs.yaml @@ -0,0 +1,28 @@ +# https://aws.amazon.com/blogs/hpc/custom-amis-with-parallelcluster-3/ +name: Gromacs +description: This is a sample component to show how to install spack and gromacs. +schemaVersion: 1.0 + +phases: + - name: build + steps: + - name: spackInstallation + action: ExecuteBash + inputs: + commands: + - | + set -v + + # Install latest spack release + export SPACK_ROOT=/opt/spack + mkdir -p ${SPACK_ROOT} + git clone https://github.com/spack/spack.git ${SPACK_ROOT} + cd ${SPACK_ROOT} + echo "export SPACK_ROOT=$SPACK_ROOT" > /etc/profile.d/spack.sh + echo "source $SPACK_ROOT/share/spack/setup-env.sh" >> /etc/profile.d/spack.sh + source ${SPACK_ROOT}/share/spack/setup-env.sh + + # Install some spack packages + spack install gromacs + spack install openfoam + spack install lampps diff --git a/files/image-builder/scipy-bootstrap.yml b/files/image-builder/scipy-bootstrap.yml index 48e0403..8d0fa63 100644 --- a/files/image-builder/scipy-bootstrap.yml +++ b/files/image-builder/scipy-bootstrap.yml @@ -77,10 +77,12 @@ phases: sudo yum-config-manager --enable epel sudo yum update -y; yum upgrade -y sudo yum group install -y 'Development Tools' - sudo yum install --quiet -y curl unzip wget git Lmod sudo conda python3 pip3 amazon-efs-utils quota curl \ - R \ - openssl openssl-devel \ - vsftpd + sudo yum install --quiet -y curl unzip wget git Lmod + sudo conda python3 pip3 amazon-efs-utils quota curl \ + python3-devel npm nodejs s3fs-fuse \ + R \ + openssl openssl-devel \ + vsftpd curl -sL https://rpm.nodesource.com/setup_14.x | sudo bash - sudo yum install -y nodejs