To set up the project execute the following code
git clone https://github.com/FrederickVonBarenbach/dpgnn_project.git
cd dpgnn_project
python -m venv .venv && source .venv/bin/activate
python setup.py
If you perfer to use cpu, you can use
python setup.py --device cpu
In the configs folder, you can change the base hyperparameters of your experiments by creating a JSON file and executing make_runner.py. Refer to the README.md there for more information.
Now you can run your experiments with
python main.py
To run a batch on Compute Canada, run cc_executor.sh <start> <end> <command_file> where start and end are the lines of the experiments you want to run from command_file (which will be generated automatically when you run make_runner.py with the compute_canada flag).
To set up the virtual environment run the following commands in the login node. For all packages that are not included in Compute Canada's wheels, run
module load python/3.9
pip download <package>
pip install <path-to-downloaded-package>
Then, set up your requirements by installing any packages included in Compute Canada's wheels (replace the <> part),
module load python/3.9
ENVDIR=/tmp/$RANDOM
virtualenv --no-download $ENVDIR
source $ENVDIR/bin/activate
pip install --no-index --upgrade pip
pip install --no-index <packages-included-in-compute-canada>
pip freeze --local > requirements.txt
deactivate
rm -rf $ENVDIR
In a compute node, you can then run the commands
module load python/3.9
virtualenv --no-download $SLURM_TMPDIR/env
source $SLURM_TMPDIR/env/bin/activate
pip install --no-index --upgrade pip
pip install --no-index -r requirements.txt
to quickly get your virtual environment set up from requirements.txt without any downloads.