Run evaluation only if directory exists

Author: plainerman

README.md

@@ -54,8 +54,7 @@ You can either use the TPS shooting baselines [provided by us](https://github.co
 
 ```bash
 python tps_baseline_mueller.py
-# For this to work, you need to specify which baselines to run by changing the all_paths variable in the script
-python eval/evaluate_mueller.py
+PYTHONPATH='.' python eval/evaluate_mueller.py
 ```
 
 to generate and evaluate transitions for the Müller-Brown toy-potential or use
@@ -65,12 +64,12 @@ python tps_baseline.py --mechanism two-way-shooting --num_paths 1000 --states ph
 # num_steps compiles multiple MD steps into a single one. This makes sampling faster but increases startup time. Only really worth it for long running simulations
 python tps_baseline.py --mechanism two-way-shooting --num_paths 100 --fixed_length 1000 --states phi-psi --num_steps 50
 python tps_baseline.py --mechanism two-way-shooting --num_paths 1000 --states rmsd
-python eval/evaluate_tps.py
+PYTHONPATH='.' python eval/evaluate_tps.py
 ```
 
 for ALDP respectively. 
 
-**Note:** In both cases, you might need to change the paths that you want to evaluate in `evaluate_mueller.py` or `evaluate_tps.py`.
+**Note:** In both cases, you might want to change the paths that you want to generate and evaluate in the baseline or evaluation scripts.
 
 ## Run our method
 To sample trajectories with our method, we provide ready to go config files in `configs/`. You can run them with

eval/evaluate_tps.py

@@ -130,6 +130,11 @@ def load(path):
         ('two-way-shooting-fixed-length-cv', './out/baselines/alanine-two-way-shooting-1000steps', 0),
     ]
 
+    all_paths = [(name, path, warmup) for name, path, warmup in all_paths if os.path.exists(path)]
+    print('Running script for the following paths:')
+    [print(name, path) for name, path, warmup in all_paths]
+    assert len(all_paths) > 0, 'No paths found, please consider running tps_baseline_mueller.py first.'
+
     # print relevant statistics:
     for name, file_path, _warmup in all_paths:
         with open(f'{file_path}/stats.json', 'r') as fp: