add back ramble without flux (#27)

Signed-off-by: vsoch <vsoch@users.noreply.github.com>
Co-authored-by: vsoch <vsoch@users.noreply.github.com>

ramble-gromacs/Dockerfile

@@ -0,0 +1,32 @@
+ARG tag=jammy
+FROM ubuntu:${tag}
+
+ENV DEBIAN_FRONTEND=noninteractive
+
+# su flux
+# ramble workspace activate /opt/gromacs_workspace/
+# ramble workspace concretize # (might already be done)
+# ramble workspace setup # (requires spack in path, already done in build)
+# ramble on
+
+# Ensure the flux user owns the spack install
+RUN apt-get update && \
+    apt-get install -y fftw3-dev fftw3 pdsh libfabric-dev libfabric-bin libfabric1 \
+    time git curl wget \
+    python3-pip
+
+WORKDIR /opt
+RUN git clone --depth 1 https://github.com/spack/spack && \
+    git clone -c feature.manyFiles=true https://github.com/GoogleCloudPlatform/ramble.git && \
+    cd ramble && \
+    pip install -r requirements.txt
+COPY ./flux_gromacs.yaml /opt/ramble/examples/flux_gromacs.yaml
+ENV PATH=/opt/ramble/bin:/opt/spack/bin:$PATH
+RUN ramble workspace create -d /opt/test_workspace -c /opt/ramble/examples/basic_hostname_config.yaml && \
+    ramble workspace create -d /opt/gromacs_workspace -c /opt/ramble/examples/flux_gromacs.yaml
+
+WORKDIR /opt/gromacs_workspace
+RUN . /opt/ramble/share/ramble/setup-env.sh && \
+    ramble workspace activate /opt/gromacs_workspace/ && \
+    ramble workspace concretize && \
+    ramble workspace setup

ramble-gromacs/flux_gromacs.yaml

@@ -0,0 +1,54 @@
+ramble:
+  variables:
+    processes_per_node: 1
+    mpi_command: 'flux submit -n {n_ranks} -c {processes_per_node}'
+    batch_submit: '{execute_experiment}'
+  applications:
+    gromacs: # Application name
+      workloads:
+        water_gmx50: # Workload name from application
+          experiments:
+            pme_single_rank: # Arbitrary experiment name
+              variables:
+                n_ranks: '1'
+                n_threads: '1'
+                size: '0003'
+                type: 'pme'
+            rf_single_rank:
+              variables:
+                n_ranks: '1'
+                n_threads: '1'
+                size: '0003'
+                type: 'rf'
+        water_bare:
+          experiments:
+            pme_single_rank:
+              variables:
+                n_ranks: '1'
+                n_threads: '1'
+                size: '0003'
+                type: 'pme'
+            rf_single_rank:
+              variables:
+                n_ranks: '1'
+                n_threads: '1'
+                size: '0003'
+                type: 'rf'
+
+spack:
+    concretized: true
+    packages:
+      gcc9:
+        spack_spec: gcc@9.3.0 target=x86_64
+        compiler_spec: gcc@9.3.0
+      impi2018:
+        spack_spec: intel-mpi@2018.4.274 target=x86_64
+        compiler: gcc9
+      gromacs:
+        spack_spec: gromacs@2021.6
+        compiler: gcc9
+    environments:
+      gromacs:
+        packages:
+        - gromacs
+        - impi2018

ramble-gromacs/uptodate.yaml

@@ -0,0 +1,6 @@
+dockerbuild:
+  build_args:
+    tag:
+      key: ubuntu
+      versions:
+       - jammy