Merge branch 'main' into qcinput-vdw

Author: rkingsbury

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-ci.txt

@@ -2,5 +2,5 @@ pytest==6.2.4
 pytest-cov==2.12.1
 coverage==5.5
 coveralls==3.1.0
-moto==2.0.9
-boto3==1.17.93
+moto==2.0.10
+boto3==1.17.97

requirements.txt

@@ -1,5 +1,5 @@
 numpy==1.20.3
-scipy==1.6.3
+scipy==1.7.0
 FireWorks==1.9.7
 pymatgen-analysis-diffusion==2021.4.29
 monty==2021.6.10
@@ -8,10 +8,10 @@ tqdm==4.61.1
 pybtex==0.24.0
 ruamel.yaml==0.17.9
 pandas==1.2.4
-pymatgen==2022.0.9
+pymatgen==2022.0.10
 custodian==2021.2.8
 networkx==2.5.1
 pydash==5.0.0
 pyyaml==5.4.1
-maggma==0.29.0
+maggma==0.29.2
 scikit-image==0.18.1