Expand testing instructions

Author: w8jcik

tests/test_moldrug.py

@@ -52,9 +52,15 @@
         shutil.copyfileobj(f_in, f_out)
 
 
-# Mode can be changed to "smaug" or "elwe" to calculate cost functions on Smaug or Elwe cluster.
-# It is used only internally by the author, simply because these clusters are not publicly available.
-# You can still look at the code and adapt it to your cluster.
+# Execution mode can be changed to "smaug" or "elwe" to calculate cost functions on Smaug or Elwe clusters.
+# Both configurations are used only internally by the author, because none of the two clusters is publicly available.
+# That being said, an example cluster configuration can be adopted to your needs.
+#
+# Note on Elwe: Worker nodes of Elwe are unable to reach the controller when MolDrug is running directly on the frontend.
+# One way to circumvent it is to run tests from an interactive node, eg. by calling `elwe slot`, `pytest tests -k test_multi_receptor`.
+# Sending the main job to the queue works as well
+#   sbatch --partition uds-hub --nodes 1 --mem-per-cpu 1GB --time 00:15:00 --ntasks-per-node 10 --gres gpu:1 --constraint 'XEON_E5_2630v4' \
+#       --wrap 'bash -c "source .venv/bin/activate ; pytest tests -k test_multi_receptor"'
 execution_mode = "multiprocessing"
 
 
@@ -203,7 +209,8 @@ def test_multi_receptor(maxiter=1, popsize=2, njobs=3, NumbCalls=1):
                 processes=1,
                 memory='8GB',
                 walltime='00:15:00',
-                job_extra_directives=['--gpus 1']
+                job_extra_directives=['--gpus 1'],
+                log_directory="."
             )
 
         # Requesting njobs workers in total, each in a separate Slurm slot.