commit

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

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