Add installation script for OLCF Summit

.gitignore

@@ -104,7 +104,6 @@ celerybeat.pid
 # Environments
 .env
 .venv
-env/
 venv/
 ENV/
 env.bak/

README.md

@@ -95,6 +95,13 @@ From the `scalable-bo/build` folder, execute the following commands:
 ```console
 ../install/thetagpu.sh
 ```
+### For Summit (OLCF)
+
+From the `scalable-bo/build` folder, execute the following commands:
+
+```console
+../install/summit.sh
+```
 
 ## Organization of the repository
 
@@ -209,3 +216,9 @@ cd experiments/theta/jobs/
 cd experiments/thetagpu/jobs/
 ```
 
+
+### For Summit (OLCF)
+
+```console
+cd experiments/summit/jobs/
+```

experiments/summit/jobs/minimalistic-frnn-test.sh

@@ -0,0 +1,22 @@
+#!/bin/bash
+#BSUB -nnodes 1
+#BSUB -W 2:00
+#BSUB -q debug
+#BSUB -P fus145
+
+# https://docs.olcf.ornl.gov/systems/summit_user_guide.html#common-bsub-options
+
+source ../../../build/activate-dhenv.sh
+
+export RANKS_PER_NODE=1
+export NUM_NODES=1
+export PYTHONPATH=../../../build/dhenv/lib/python3.8/site-packages/:$PYTHONPATH
+
+which python
+echo $PATH
+
+echo "Running: jsrun -E LD_LIBRARY_PATH -E PYTHONPATH -E PATH -n $(( $NUM_NODES * $RANKS_PER_NODE )) python -m scalbo.benchmark.minimalistic_frnn"
+jsrun -E LD_LIBRARY_PATH -E PYTHONPATH -E PATH -n $(( $NUM_NODES * $RANKS_PER_NODE )) -r1 -g6 -a1 -c42   -bpacked:42 which python
+jsrun -E LD_LIBRARY_PATH -E PYTHONPATH -E PATH -n $(( $NUM_NODES * $RANKS_PER_NODE )) -r1 -g6 -a1 -c42   -bpacked:42 printenv
+jsrun -E LD_LIBRARY_PATH -E PYTHONPATH -E PATH -n $(( $NUM_NODES * $RANKS_PER_NODE )) -r1 -g6 -a1 -c42     -bpacked:42 python -c "import scalbo; print(scalbo.__path__)"
+jsrun -E LD_LIBRARY_PATH -E PYTHONPATH -E PATH -n $(( $NUM_NODES * $RANKS_PER_NODE )) -r1 -g6 -a1 -c42 -bpacked:42 python -m scalbo.benchmark.minimalistic_frnn

install/env/summit.sh

@@ -0,0 +1,7 @@
+#!/bin/bash
+
+. /etc/profile
+
+module load gcc
+module load cmake
+module load open-ce/1.5.2-py38-0

install/summit.sh

@@ -0,0 +1,46 @@
+#!/bin/bash
+
+. /etc/profile
+
+set -e
+
+module load cmake
+module load open-ce/1.5.0-py38-0
+#module load open-ce
+
+conda create -p dhenv --clone open-ce-1.5.0-py38-0 -y
+#conda create -p dhenv --clone open-ce-1.5.2-py39-0 -y
+conda activate dhenv/
+
+# Clone DeepHyper (develop)
+git clone -b develop https://github.com/deephyper/deephyper.git
+
+# Clone DeepHyper/Scikit-Optimize (master)
+git clone https://github.com/deephyper/scikit-optimize.git
+
+# Clone Plasma Fork (tf2)
+git clone -b tf2 https://github.com/deephyper/plasma-python.git
+
+# Install DeepHyper
+pip install -e deephyper/
+pip install -e scikit-optimize/
+pip install -e plasma-python/
+
+# Install Scalable-BO
+pip install -e ../src/scalbo/
+
+# Install mpi4py
+git clone https://github.com/mpi4py/mpi4py.git
+cd mpi4py/
+
+module load gcc
+
+MPICC=mpicc python setup.py install
+cd ..
+
+# Install rdkit
+####pip install rdkit-pypi
+
+# Copy activation of environment file
+cp ../install/env/summit.sh activate-dhenv.sh
+echo "conda activate $PWD/dhenv/" >> activate-dhenv.sh