diff --git a/examples/code_ocean/config_local.yaml b/examples/code_ocean/config_local.yaml index 4dd70289..c77d99d8 100644 --- a/examples/code_ocean/config_local.yaml +++ b/examples/code_ocean/config_local.yaml @@ -6,7 +6,7 @@ run_id: 'local_run' problem_config: initial_state: 'C' # maximum number of heavy atoms - max_atoms: 10 + max_atoms: 12 # minimum number of heavy atoms min_atoms: 4 # atoms to use when building the molecule @@ -94,4 +94,4 @@ sql_database: # This will be overwritten by env variable DB_HOST in rlmolecule/sql/run_config.sh host: "localhost" user: "example_user" - passwd: "tmppassword" \ No newline at end of file + passwd: "tmppassword" diff --git a/examples/code_ocean/submit_local.sh b/examples/code_ocean/submit_local.sh index 80026954..1bb5b43d 100644 --- a/examples/code_ocean/submit_local.sh +++ b/examples/code_ocean/submit_local.sh @@ -6,6 +6,8 @@ #SBATCH --nodes=1 #SBATCH --ntasks=1 +source ~/.bashrc conda activate rlmol -python stable_radical_opt.py --config=config_local.yaml \ No newline at end of file +./start_postgres.sh +python stable_radical_opt.py --config=config_local.yaml