Merge branch 'main' into qchem

Author: samblau

atomate/vasp/firetasks/tests/test_lobster_tasks.py

@@ -111,7 +111,7 @@ def test_jsonfile(self):
         with open("task_lobster.json") as f:
             load_dict = json.load(f)
         self.assertEqual(load_dict["formula_pretty"], "K2Sn2O3")
-        self.assertListEqual(load_dict["output"]["chargespilling"], [0.008, 0.008])
+        self.assertListEqual(load_dict["output"]["charge_spilling"], [0.008, 0.008])
 
     def test_mongodb(self):
         try:
@@ -128,7 +128,7 @@ def test_mongodb(self):
         coll = self.get_task_collection("lobster")
         load_dict = coll.find_one({"formula_pretty": "K2Sn2O3"})
         self.assertEqual(load_dict["formula_pretty"], "K2Sn2O3")
-        self.assertListEqual(load_dict["output"]["chargespilling"], [0.008, 0.008])
+        self.assertListEqual(load_dict["output"]["charge_spilling"], [0.008, 0.008])
         self.assertNotIn("lobster_icohplist", load_dict)
 
     def test_mongodb_more_files(self):
@@ -155,7 +155,7 @@ def test_mongodb_more_files(self):
         coll = self.get_task_collection("lobster")
         load_dict = coll.find_one({"formula_pretty": "K2Sn2O3"})
         self.assertEqual(load_dict["formula_pretty"], "K2Sn2O3")
-        self.assertListEqual(load_dict["output"]["chargespilling"], [0.008, 0.008])
+        self.assertListEqual(load_dict["output"]["charge_spilling"], [0.008, 0.008])
         db = self.get_task_database()
         gfs = gridfs.GridFS(db, "lobster_files")
         results = gfs.find({})
@@ -172,7 +172,7 @@ def test_jsonfile_si(self):
         with open("task_lobster.json") as f:
             load_dict = json.load(f)
         self.assertEqual(load_dict["formula_pretty"], "Si")
-        self.assertListEqual(load_dict["output"]["chargespilling"], [0.0147, 0.0147])
+        self.assertListEqual(load_dict["output"]["charge_spilling"], [0.0147, 0.0147])
 
 
 class TestRunLobster(AtomateTest):

atomate/vasp/workflows/tests/test_lobster_workflow.py

@@ -101,13 +101,13 @@ def _check_run(self, d, mode, database=True):
         self.assertEqual(d["state"], "successful")
 
         if mode in ["lobsternormal", "lobsternormal_delete_wavecars"]:
-            self.assertListEqual(d["output"]["chargespilling"], [0.0147, 0.0147])
+            self.assertListEqual(d["output"]["charge_spilling"], [0.0147, 0.0147])
             self.assertListEqual(d["output"]["elements"], ["Si"])
-            self.assertListEqual(d["output"]["basistype"], ["pbeVaspFit2015"])
+            self.assertListEqual(d["output"]["basis_type"], ["pbeVaspFit2015"])
             self.assertListEqual(
-                d["output"]["basisfunctions"], [["3s", "3p_y", "3p_z", "3p_x"]]
+                d["output"]["basis_functions"], [["3s", "3p_y", "3p_z", "3p_x"]]
             )
-            self.assertTrue(d["output"]["hasDOSCAR"])
+            self.assertTrue(d["output"]["has_doscar"])
             if database:
                 self.assertNotIn("cohpcar_id", d)
                 self.assertIn("icooplist_id", d)
@@ -252,13 +252,13 @@ def _check_run(self, d, mode):
         self.assertEqual(d["state"], "successful")
 
         if mode in ["lobsternormal"]:
-            self.assertListEqual(d["output"]["chargespilling"], [0.0027, 0.0027])
+            self.assertListEqual(d["output"]["charge_spilling"], [0.0027, 0.0027])
             self.assertListEqual(d["output"]["elements"], ["F", "Cd"])
             self.assertListEqual(
-                d["output"]["basistype"], ["pbeVaspFit2015", "pbeVaspFit2015"]
+                d["output"]["basis_type"], ["pbeVaspFit2015", "pbeVaspFit2015"]
             )
             self.assertListEqual(
-                d["output"]["basisfunctions"],
+                d["output"]["basis_functions"],
                 [
                     ["2s", "2p_y", "2p_z", "2p_x"],
                     [
@@ -274,7 +274,7 @@ def _check_run(self, d, mode):
                     ],
                 ],
             )
-            self.assertTrue(d["output"]["hasDOSCAR"])
+            self.assertTrue(d["output"]["has_doscar"])
 
     def _single_vasp_lobster(self, fake=True):
         # add the workflow

requirements-ci.txt

@@ -5,4 +5,4 @@ Flask==2.1.3
 coverage==5.5
 moto==3.1.18
 pytest-cov==2.12.1
-pytest==6.2.4
+pytest==6.2.4

requirements.txt

@@ -13,4 +13,4 @@ pymatgen-analysis-defects==2022.9.14
 pymongo==4.2.0
 ruamel.yaml==0.17.21
 scipy==1.9.1
-tqdm==4.64.1
+tqdm==4.64.1