Feat/ray bump (#47)

* fix ray requirements

* update `node_id`

* fix the `dock` runner too

* fix `screen.py`

environment.yml

@@ -10,13 +10,13 @@ dependencies:
   - python=3.8
   - openbabel
   - openmm
-  - rdkit
   - pip:
     - colorama
     - configargparse
     - h5py
     - numpy
-    - ray
+    - ray[default]>=2.0
+    - rdkit
     - pandas
     - scikit_learn
     - scipy

pyscreener/docking/dock/runner.py

@@ -229,7 +229,8 @@ def run(sim: Simulation) -> Optional[List[float]]:
         scores = DOCKRunner.parse_logfile(logfile)
         score = None if scores is None else reduce_scores(scores, sim.reduction, k=sim.k)
 
-        sim.result = Result(sim.smi, name, re.sub("[:,.]", "", ray.state.current_node_id()), score)
+        node_id = re.sub("[:,.]", "", ray.util.get_node_ip_address())
+        sim.result = Result(sim.smi, name, node_id, score)
 
         return scores
 

pyscreener/docking/screen.py

@@ -313,7 +313,7 @@ def collect_files(self, path: Optional[Union[str, Path]] = None):
         out_path = Path(path or self.path)
         out_path.mkdir(parents=True, exist_ok=True)
 
-        output_id = re.sub(r"[:,.]", "", ray.state.current_node_id())
+        output_id = re.sub(r"[:,.]", "", ray.util.get_node_ip_address())
         tmp_tar = (self.tmp_dir / output_id).with_suffix(".tar.gz")
 
         with tarfile.open(tmp_tar, "w:gz") as tar:

pyscreener/docking/vina/runner.py

@@ -213,7 +213,8 @@ def run(sim: Simulation) -> Optional[List[float]]:
         else:
             score = utils.reduce_scores(np.array(scores), sim.reduction, k=sim.k)
 
-        sim.result = Result(sim.smi, name, re.sub("[:,.]", "", ray.state.current_node_id()), score)
+        node_id = re.sub("[:,.]", "", ray.util.get_node_ip_address())
+        sim.result = Result(sim.smi, name, node_id, score)
 
         return scores
 

setup.cfg

@@ -29,7 +29,7 @@ install_requires =
 	numpy
     pandas
     pdbfixer
-    ray[default]
+    ray[default]>=2.0
 	scipy
 	tqdm