diff --git a/Docking/ProgressiveDocking/activation_script.sh b/Docking/ProgressiveDocking/activation_script.sh index 8e6c912..69b6c1e 100644 --- a/Docking/ProgressiveDocking/activation_script.sh +++ b/Docking/ProgressiveDocking/activation_script.sh @@ -1,3 +1,4 @@ echo Activating virtual environment source ~/.bashrc -conda activate app-deepdocking-gui-remote \ No newline at end of file +conda activate app-deepdocking-gui-remote +module load omega \ No newline at end of file diff --git a/Docking/ProgressiveDocking/phase_4.sh b/Docking/ProgressiveDocking/phase_4.sh index 8f3d33b..70fcab7 100755 --- a/Docking/ProgressiveDocking/phase_4.sh +++ b/Docking/ProgressiveDocking/phase_4.sh @@ -59,7 +59,7 @@ if [ $? != 0 ]; then fi echo "Creating simple jobs" -python simple_job_models.py -n_it $1 -time 00-04:00 -file_path $file_path/$project_name -nhp $num_hyperparameters -titr $5 -n_mol $num_molec --save_path $save_path --percent_first_mols $7 --percent_last_mols $8 +python simple_job_models.py -n_it $1 -file_path $file_path/$project_name -nhp $num_hyperparameters -titr $5 -n_mol $num_molec --save_path $save_path --percent_first_mols $7 --percent_last_mols $8 # Executes all the files that were created in the simple_jobs directory echo "Running simple jobs" diff --git a/Docking/ProgressiveDocking/prepare_ligands_ad.sh b/Docking/ProgressiveDocking/prepare_ligands_ad.sh index 37d8fae..41c4d8f 100644 --- a/Docking/ProgressiveDocking/prepare_ligands_ad.sh +++ b/Docking/ProgressiveDocking/prepare_ligands_ad.sh @@ -1,6 +1,5 @@ #!/bin/bash #SBATCH --job-name=prepare -#SBATCH --time=04:00:00 #SBATCH --output=slurm-phase_2-%x.%j.out #SBATCH --error=slurm-phase_2-%x.%j.err @@ -31,7 +30,7 @@ cp $name'.'sdf $fld'/' cd $fld python $script_path'/'split_sdf.py $name'.'sdf rm $name'.'sdf -obabel -isdf *sdf -opdbqt -m +find . -type f -name '*.sdf' | xargs -d '\n' -n 10000 -P 24 bash -c 'obabel -isdf "$@" -opdbqt -m;' command wait $! rm *sdf diff --git a/Docking/ProgressiveDocking/simple_job_models.py b/Docking/ProgressiveDocking/simple_job_models.py index 5e5fa57..185fbd2 100755 --- a/Docking/ProgressiveDocking/simple_job_models.py +++ b/Docking/ProgressiveDocking/simple_job_models.py @@ -22,7 +22,6 @@ def print(*args, **kwargs): parser = argparse.ArgumentParser() parser.add_argument('-n_it','--iteration_no',required=True) -parser.add_argument('-time','--time',required=True) parser.add_argument('-file_path','--file_path',required=True) parser.add_argument('-nhp','--number_of_hyp',required=True) parser.add_argument('-titr','--total_iterations',required=True) @@ -49,26 +48,6 @@ def print(*args, **kwargs): nhp = int(io_args.number_of_hyp) titr = int(io_args.total_iterations) - -# Handle the time -# We pass the min training time (4 hours usually) and lerp between the min and max times using the ratio -# current_iteration/max_iterations -time_model = io_args.time -# Initial date time -date_time = time_model -# Convert max time (20 hours) to seconds -max_seconds = 20*60*60 # 20 hours in seconds -# Convert min time to seconds -converted_seconds = datetime_string_to_seconds(date_time) -# Lerp between the the min and max seconds -lerp_seconds = int(lerp(converted_seconds, max_seconds, n_it/titr)) -# Convert back to datetime -h, m, s = seconds_to_datetime(lerp_seconds) -# Format our date time -new_time = f"00-{h}:{m}" -print("Generated Time: ", new_time) - - num_molec = int(io_args.number_mol) percent_first_mols = float(io_args.percent_first_mols) percent_last_mols = float(io_args.percent_last_mols) @@ -234,7 +213,6 @@ def print(*args, **kwargs): ref.write('#SBATCH --cpus-per-task=1\n') ref.write('#SBATCH --job-name=phase_4\n') ref.write('#SBATCH --mem=0 # memory per node\n') - ref.write('#SBATCH --time='+new_time+' # time (DD-HH:MM)\n') ref.write("#SBATCH --output=slurm-phase_4-%x.%j.out\n") ref.write("#SBATCH --error=slurm-phase_4-%x.%j.err\n") ref.write('\n') diff --git a/Docking/ProgressiveDocking/simple_job_predictions.py b/Docking/ProgressiveDocking/simple_job_predictions.py index 897b119..9480741 100755 --- a/Docking/ProgressiveDocking/simple_job_predictions.py +++ b/Docking/ProgressiveDocking/simple_job_predictions.py @@ -33,8 +33,6 @@ for f in glob.glob(SAVE_PATH + '/iteration_' + str(n_it) + '/simple_job_predictions/*'): os.remove(f) -time = '0-10:30' - # temp = [] part_files = [] @@ -51,7 +49,6 @@ ref.write('#SBATCH --cpus-per-task=1\n') ref.write('#SBATCH --job-name=phase_5\n') ref.write('#SBATCH --mem=0 # memory per node\n') - ref.write('#SBATCH --time=' + time + ' # time (DD-HH:MM)\n') ref.write("#SBATCH --output=slurm-phase_5-%x.%j.out\n") ref.write("#SBATCH --error=slurm-phase_5-%x.%j.err\n") ref.write('\n')