Code style standardization

cyllab · Apr 17, 2023 · 0a6c69a · 0a6c69a
1 parent d5a5506
commit 0a6c69a
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Showing 3 changed files with 47 additions and 52 deletions.
diff --git a/ccinput/constants.py b/ccinput/constants.py
@@ -165,7 +165,7 @@ class CalcType(Enum):
     "orca": ["orca5"],
     "qchem": [],
     "xtb": [],
-    "psi4":["psi4"]
+    "psi4": ["psi4"],
 }
 
 SYN_SOLVENTS = {
@@ -1615,7 +1615,7 @@ class CalcType(Enum):
         "pbe": "pbe",
         "pw91": "pw91",
         "revpbe": "revpbe",
-        "rpbe": "rpbe", 
+        "rpbe": "rpbe",
     },
 }
 
@@ -2058,8 +2058,8 @@ class CalcType(Enum):
         "sto3g": "sto-3g",
         "631g": "6-31G",
         "ccpvdz": "cc-pVDZ",
-        "def2tzvp": "def2-tzvp"
-    }
+        "def2tzvp": "def2-tzvp",
+    },
 }
 
 SOFTWARE_SOLVENTS = {

diff --git a/ccinput/packages/psi4.py b/ccinput/packages/psi4.py
@@ -27,14 +27,14 @@ class Psi4Calculation:
 """
 
     CALC_TYPES = {
-        CalcType.SP: ["sp","energy"],
+        CalcType.SP: ["sp", "energy"],
         CalcType.OPT: ["optimize"],
         # CalcType.CONSTR_OPT,
         # CalcType.FREQ,
         # CalcType.TS,
         # CalcType.OPTFREQ,
     }
-        
+
     def __init__(self, calc: Calculation):
         self.calc = calc
         self.has_scan = False
@@ -49,7 +49,8 @@ def __init__(self, calc: Calculation):
         self.input_file = ""
 
         if self.calc.type not in self.CALC_TYPES:
-            raise UnimplementedError(f"Calculation Type {self.calc.type} not implemented yet for psi4"
+            raise UnimplementedError(
+                f"Calculation Type {self.calc.type} not implemented yet for psi4"
             )
         self.type_method = ""
 
@@ -58,9 +59,7 @@ def __init__(self, calc: Calculation):
         self.handle_xyz()
 
         self.handle_solvation()
-
-
-
+
         self.create_input_file()
 
     def clean(self, s):
@@ -85,19 +84,19 @@ def handle_specifications(self):
         return
 
     def handle_command(self):
-        #method label, can be used to specifyiing xc func or the level of theory.
-        method = get_method(self.calc.parameters.method,'psi4')
-        
-        basis_set = get_basis_set(self.calc.parameters.basis_set, 'psi4')
-        
+        # method label, can be used to specifyiing xc func or the level of theory.
+        method = get_method(self.calc.parameters.method, "psi4")
+
+        basis_set = get_basis_set(self.calc.parameters.basis_set, "psi4")
+
         if self.calc.type == CalcType.SP:
             self.command_line += f"energy('{method}/{basis_set}')"
         elif self.calc.type == CalcType.OPT:
             self.command_line += f"optimize('{method}/{basis_set}')"
         else:
-            raise UnimplementedError(f"Calculation Type {self.calc.type} not implemented yet for psi4")
-
-
+            raise UnimplementedError(
+                f"Calculation Type {self.calc.type} not implemented yet for psi4"
+            )
 
     def handle_xyz(self):
         lines = [i + "\n" for i in clean_xyz(self.calc.xyz).split("\n") if i != ""]
@@ -106,19 +105,14 @@ def handle_xyz(self):
     def handle_solvation(self):
         return
 
-
-
-
     def create_input_file(self) -> None:
         self.input_file = self.TEMPLATE.format(
-            charge= self.calc.charge,
-            multiplicity = self.calc.multiplicity,
-            coordinates = self.xyz_structure,
-            command_line = self.command_line 
-            )
+            charge=self.calc.charge,
+            multiplicity=self.calc.multiplicity,
+            coordinates=self.xyz_structure,
+            command_line=self.command_line,
+        )
         return
-
-
 
     @property
     def output(self):

diff --git a/ccinput/tests/test_psi4.py b/ccinput/tests/test_psi4.py
@@ -5,9 +5,8 @@
 class Psi4Tests(InputTests):
     # def test_sp_SE(self):
     #     params = {
-
-    #     }
 
+    #     }
 
     #     inp = self.generate_calculation(**params)
 
@@ -25,7 +24,7 @@ def test_sp_HF(self):
             "method": "hf",
             "basis_set": "sto3g",
             "charge": "-1",
-            "multiplicity" : "1",
+            "multiplicity": "1",
         }
         inp = self.generate_calculation(**params)
 
@@ -40,18 +39,18 @@ def test_sp_HF(self):
         """
 
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
-        
+
     def test_sp_DFT(self):
         params = {
-        "type": "Energy",
-        "file": "Cl.xyz",
-        "software": "psi4",
-        "method": "b3lyp",
-        "basis_set": "def2-tzvp",
-        "charge": "-1",
-        "multiplicity" : "1",
+            "type": "Energy",
+            "file": "Cl.xyz",
+            "software": "psi4",
+            "method": "b3lyp",
+            "basis_set": "def2-tzvp",
+            "charge": "-1",
+            "multiplicity": "1",
         }
-        
+
         inp = self.generate_calculation(**params)
 
         REF = """
@@ -64,7 +63,7 @@ def test_sp_DFT(self):
         energy('b3lyp/def2-tzvp')
         """
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
-        
+
     def test_opt_HF(self):
         params = {
             "type": "Geometrical Optimisation",
@@ -73,7 +72,7 @@ def test_opt_HF(self):
             "method": "HF",
             "basis_set": "ccpVDZ",
             "charge": "-1",
-            "multiplicity" : "1",
+            "multiplicity": "1",
         }
 
         inp = self.generate_calculation(**params)
@@ -92,14 +91,14 @@ def test_opt_HF(self):
 
     def test_opt_DFT(self):
         params = {
-        "type": "Opt",
-        "file": "Cl.xyz",
-        "software": "psi4",
-        "method": "b3lyp",
-        "basis_set": "631g",
-        "charge": "-1",
+            "type": "Opt",
+            "file": "Cl.xyz",
+            "software": "psi4",
+            "method": "b3lyp",
+            "basis_set": "631g",
+            "charge": "-1",
         }
-        
+
         inp = self.generate_calculation(**params)
 
         REF = """
@@ -123,6 +122,8 @@ def test_unavailable_calc_type(self):
             "basis_set": "cc-pvdz",
             "charge": "-1",
         }
-
-        self.assertRaises(ImpossibleCalculation, msg=f"Calculation Type of {params['type']} not implemented yet for psi4")
-
+
+        self.assertRaises(
+            ImpossibleCalculation,
+            msg=f"Calculation Type of {params['type']} not implemented yet for psi4",
+        )