updated lobster_tests with recent pymatgen changes

Author: naik-aakash

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):

requirements-ci.txt

@@ -1,5 +1,8 @@
+pymatgen==2023.3.10
+custodian==2023.3.10
+boto3==1.17.97
 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

@@ -1,4 +1,5 @@
-custodian==2022.5.26
+pymatgen==2023.3.10
+custodian==2023.3.10
 FireWorks==2.0.3
 maggma==0.48.1
 monty==2022.9.9
@@ -9,8 +10,7 @@ paramiko==2.11.0
 pydash==5.1.0
 pymatgen-analysis-diffusion==2022.7.21
 pymatgen-analysis-defects==2022.9.14
-pymatgen==2022.9.8
 pymongo==4.2.0
 ruamel.yaml==0.17.21
 scipy==1.9.1
-tqdm==4.64.1
+tqdm==4.64.1