Upgrade pmg version and swap in Critic2Caller

Author: samblau

atomate/qchem/firetasks/critic2.py

@@ -11,6 +11,7 @@
 import warnings
 
 from pymatgen.io.qchem.inputs import QCInput
+from pymatgen.command_line.critic2_caller import Critic2Caller
 from monty.serialization import loadfn, dumpfn
 
 from custodian import Custodian
@@ -77,29 +78,7 @@ def run_task(self, fw_spec):
         input_script += [""]
         input_script = "\n".join(input_script)
 
-        with open('input_script.cri', 'w') as f:
-            f.write(input_script)
-        args = ["critic2", "input_script.cri"]
-
-        rs = subprocess.Popen(args,
-                              stdin=subprocess.PIPE,
-                              stdout=subprocess.PIPE,
-                              stderr=subprocess.PIPE,
-                              close_fds=True)
-
-        stdout, stderr = rs.communicate()
-        stdout = stdout.decode()
-
-        if stderr:
-            stderr = stderr.decode()
-            warnings.warn(stderr)
-            with open('stdout.cri', 'w') as f:
-                f.write(stdout)
-            with open('stderr.cri', 'w') as f:
-                f.write(stderr)
-
-        if rs.returncode != 0:
-            raise RuntimeError("critic2 exited with return code {}.".format(rs.returncode))
+        caller = Critic2Caller(input_script)
 
         if compress_at_end:
             compress_file(cube)

atomate/utils/testing.py

@@ -10,7 +10,7 @@
 from fireworks import LaunchPad
 from pymongo import MongoClient
 
-from pymatgen import SETTINGS
+from pymatgen.settings import SETTINGS
 
 __author__ = "Kiran Mathew"
 __credits__ = "Anubhav Jain"

requirements.txt

@@ -8,7 +8,7 @@ tqdm==4.58.0
 pybtex==0.24.0
 ruamel.yaml==0.16.12
 pandas==1.2.2
-pymatgen==2021.2.16
+pymatgen==2021.3.3
 custodian==2021.2.8
 networkx==2.5
 pydash==4.9.2