Merge branch 'qcinput-vdw' of https://github.com/rkingsbury/atomate into qcinput-vdw

Author: rkingsbury

atomate/qchem/drones.py

@@ -362,8 +362,8 @@ def process_qchemrun(dir_name, taskname, input_file, output_file):
         d["input"]["pcm"] = temp_input.pcm
         d["input"]["solvent"] = temp_input.solvent
         d["input"]["smx"] = temp_input.smx
-        d["input"]["vdw_mode"] = orig_input.vdw_mode
-        d["input"]["van_der_waals"] = orig_input.van_der_waals
+        d["input"]["vdw_mode"] = temp_input.vdw_mode
+        d["input"]["van_der_waals"] = temp_input.van_der_waals
         d["task"] = {"type": taskname, "name": taskname}
         return d
 

atomate/vasp/workflows/tests/test_vasp_workflows.py

@@ -630,7 +630,7 @@ def test_SCAN_no_bandgap(self):
 
     def test_SCAN_small_bandgap(self):
         # A structure with a small bandgap (LiH) should result in a KSPACING
-        # value of 0.34292
+        # value of 0.40503
 
         structure = Structure.from_file(
             os.path.join(reference_dir, "PBESol_pre_opt_for_SCAN_LiH/inputs", "POSCAR")
@@ -671,7 +671,7 @@ def test_SCAN_small_bandgap(self):
         incar = Incar.from_file(os.path.join(self._get_launch_dir()[1], "INCAR.gz"))
         for p in incar.keys():
             if p == "KSPACING":
-                self.assertAlmostEqual(incar[p], 0.34292, 4)
+                self.assertAlmostEqual(incar[p], 0.40503, 4)
             elif p == "SIGMA":
                 self.assertEqual(incar[p], 0.05)
             elif p == "ICHARG":

requirements.txt

@@ -8,7 +8,7 @@ tqdm==4.61.1
 pybtex==0.24.0
 ruamel.yaml==0.17.9
 pandas==1.2.4
-pymatgen==2022.0.8
+pymatgen==2022.0.10
 custodian==2021.2.8
 networkx==2.5.1
 pydash==5.0.0