Corrections from review

Author: w8jcik

docs/source/CHANGELOG.md

@@ -21,7 +21,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 - Cluster configuration can be provided to calculate cost function on multiple nodes of a cluster.  
   Cluster support requires installation of optional packages related to Dask, a package set called `cluster`.
-  ```
+
+- ```sh
   pip install moldrug[cluster]
   ```
 

src/moldrug/runner.py

@@ -60,9 +60,9 @@ def __init__(self, mode: RunnerMode, thread_count: Optional[int] = None, process
         elif mode in [RunnerMode.MULTIPROCESSING]:
             assert thread_count is None and process_count is not None and dask_cluster is None, "Only process count is needed."
         elif mode in [RunnerMode.DASK_LOCAL]:
-            assert (thread_count is not None or process_count is None) and dask_cluster is None, "Only process count and/or thread count are needed."
+            assert (thread_count is not None or process_count is not None) and dask_cluster is None, "Only process count and/or thread count are needed."
         elif mode in [RunnerMode.DASK_JOB_QUEUE_CLUSTER]:
-            assert thread_count is None and process_count is None and dask_cluster is not None, "Dask execution takes only a Dask cluster object."
+            assert thread_count is None and process_count is None and dask_cluster is not None, "Dask cluster execution takes only a Dask cluster object."
         else:
             assert False
 

src/moldrug/utils.py

@@ -1413,6 +1413,10 @@ def __call__(self, njobs: int = 1, runner: Optional[Runner] = None):
         njobs : int, optional
             The number of jobs for parallelization, the module multiprocessing will be used, by default 1,
 
+        runner: Runner, optional
+            Providing this parameter instead of njobs allows execution on a cluster with Dask. Few other modes
+            of executions are also available, but useful mostly for debugging and profiling.
+
         Raises
         ------
         RuntimeError