Added a test for Counterpoise calculations and updated the documentation

cyllab · Mar 21, 2023 · dd96a06 · dd96a06
1 parent 2b3c64c
commit dd96a06
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Showing 4 changed files with 25 additions and 4 deletions.
diff --git a/ccinput/calculation.py b/ccinput/calculation.py
@@ -190,6 +190,11 @@ def __init__(
                 )
             if self.solvation_radii.strip() == "":
                 warn("No solvation radii specified; using default radii")
+
+            if "counterpoise" in specifications.lower():
+                raise InvalidParameter(
+                    "Counterpoise calculations are not compatible with implicit solvation"
+                )
         else:
             self.solvation_model = ""
             self.solvation_radii = ""

diff --git a/ccinput/packages/gaussian.py b/ccinput/packages/gaussian.py
@@ -291,8 +291,6 @@ def handle_xyz(self):
         lines = [i + "\n" for i in clean_xyz(self.calc.xyz).split("\n") if i != ""]
         # If counterpoise correction is the option, modify xyz corresponding to fragments
         if self.calc.fragments != None:
-            print(self.calc.fragments)
-            print(type(self.calc.fragments))
             lines = add_fragments_xyz(lines, self.calc.fragments)
         self.xyz_structure = "".join(lines)
 

diff --git a/ccinput/tests/test_gaussian.py b/ccinput/tests/test_gaussian.py
@@ -3874,7 +3874,6 @@ def test_sp_HF_CP_2(self):
         O(Fragment=2) 0.62360000 0.07990000 1.25870000
         H(Fragment=2) 0.94410000 0.53240000 2.04240000
 
-
         """
 
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
@@ -3912,3 +3911,22 @@ def test_sp_HF_CP_wrong_start_num(self):
 
         with self.assertRaises(InvalidParameter):
             self.generate_calculation(**params)
+
+    def test_sp_HF_CP_solvation_invalid(self):
+        params = {
+            "nproc": 8,
+            "mem": "10000MB",
+            "type": "Single-Point Energy",
+            "file": "ethanol.xyz",
+            "software": "Gaussian",
+            "method": "HF",
+            "basis_set": "3-21G",
+            "charge": "0",
+            "specifications": "counterpoise=4 ",
+            "fragments": "1,1,2,2,2,3,4,4,4",
+            "solvent": "dichloromethane",
+            "solvation_model": "PCM",
+        }
+
+        with self.assertRaises(InvalidParameter):
+            self.generate_calculation(**params)
diff --git a/docs/source/overview.rst b/docs/source/overview.rst
@@ -95,7 +95,7 @@ Custom basis sets                  yes         yes          n.a.
 Density fitting                    yes         yes          n.a.
 Custom additional keywords         yes         yes          yes
 Dispersion corrections             yes         yes         yes [4]_
-Counter-poise correction           no          no          yes [4]_
+Counter-poise correction           yes         no          yes [4]_
 =============================== ============ =========== =========