Added verification of the availability of the requested calculation type

cyllab · Mar 30, 2022 · e457d9f · e457d9f
1 parent b61e23a
commit e457d9f
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Showing 6 changed files with 79 additions and 6 deletions.
diff --git a/ccinput/packages/gaussian.py b/ccinput/packages/gaussian.py
@@ -12,7 +12,7 @@
     get_npxyz,
 )
 from ccinput.constants import CalcType, ATOMIC_NUMBER, LOWERCASE_ATOMIC_SYMBOLS
-from ccinput.exceptions import InvalidParameter
+from ccinput.exceptions import InvalidParameter, ImpossibleCalculation
 
 
 class GaussianCalculation:
@@ -65,6 +65,11 @@ def __init__(self, calc):
         self.xyz_structure = ""
         self.input_file = ""
 
+        if self.calc.type not in self.KEYWORDS:
+            raise ImpossibleCalculation(
+                f"Gaussian 16 does not support calculations of type {self.calc.type}"
+            )
+
         self.handle_specifications()
         self.handle_command()
         self.handle_xyz()

diff --git a/ccinput/packages/orca.py b/ccinput/packages/orca.py
@@ -2,7 +2,11 @@
 
 from ccinput.constants import CalcType, ATOMIC_NUMBER, LOWERCASE_ATOMIC_SYMBOLS
 from ccinput.utilities import get_method, get_basis_set, get_solvent, clean_xyz
-from ccinput.exceptions import InvalidParameter, UnimplementedError
+from ccinput.exceptions import (
+    InvalidParameter,
+    UnimplementedError,
+    ImpossibleCalculation,
+)
 
 
 class OrcaCalculation:
@@ -29,6 +33,19 @@ class OrcaCalculation:
 
     input_file = ""
 
+    CALC_TYPES = [
+        CalcType.SP,
+        CalcType.OPT,
+        CalcType.CONSTR_OPT,
+        CalcType.FREQ,
+        CalcType.TS,
+        CalcType.MEP,
+        CalcType.NMR,
+        CalcType.UVVIS,
+        CalcType.MO,
+        CalcType.OPTFREQ,
+    ]
+
     def __init__(self, calc):
         self.calc = calc
         self.has_scan = False
@@ -42,6 +59,15 @@ def __init__(self, calc):
         self.specifications = {}
         self.solvation_radii = {}
 
+        if self.calc.type not in self.CALC_TYPES:
+            raise ImpossibleCalculation(
+                f"ORCA 5 does not support calculations of type {self.calc.type}"
+            )
+
+        if self.calc.type == CalcType.UVVIS:
+            raise UnimplementedError(
+                f"UV-Vis/TD-DFT calculations are currently not interfaced for ORCA 5"
+            )
         self.handle_specifications()
 
         self.handle_command()

diff --git a/ccinput/packages/xtb.py b/ccinput/packages/xtb.py
@@ -2,7 +2,7 @@
 
 from ccinput.constants import CalcType, ATOMIC_NUMBER, LOWERCASE_ATOMIC_SYMBOLS
 from ccinput.utilities import get_solvent
-from ccinput.exceptions import InvalidParameter
+from ccinput.exceptions import InvalidParameter, ImpossibleCalculation
 
 
 class XtbCalculation:
@@ -28,6 +28,10 @@ def __init__(self, calc):
         self.force_constant = 1.0
         self.confirmed_specifications = ""
 
+        if self.calc.type not in self.EXECUTABLES:
+            raise ImpossibleCalculation(
+                f"xtb does not support calculations of type {self.calc.type}"
+            )
         self.handle_command()
         self.handle_specifications()
 

diff --git a/ccinput/tests/test_gaussian.py b/ccinput/tests/test_gaussian.py
@@ -1,5 +1,5 @@
 from ccinput.tests.testing_utilities import InputTests
-from ccinput.exceptions import InvalidParameter
+from ccinput.exceptions import InvalidParameter, ImpossibleCalculation
 
 
 class GaussianTests(InputTests):
@@ -3138,3 +3138,17 @@ def test_pcm_custom_radii_and_bondi(self):
         """
 
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
+
+    def test_unavailable_calc_type(self):
+        params = {
+            "nproc": 8,
+            "mem": "10000MB",
+            "type": "Minimum Energy Path",
+            "file": "Cl.xyz",
+            "software": "Gaussian",
+            "method": "AM1",
+            "charge": "-1",
+        }
+
+        with self.assertRaises(ImpossibleCalculation):
+            self.generate_calculation(**params)
diff --git a/ccinput/tests/test_orca.py b/ccinput/tests/test_orca.py
@@ -1,5 +1,5 @@
 from ccinput.tests.testing_utilities import InputTests
-from ccinput.exceptions import InvalidParameter
+from ccinput.exceptions import InvalidParameter, ImpossibleCalculation
 
 
 class OrcaTests(InputTests):
@@ -1691,3 +1691,17 @@ def test_CPCM_custom_radii(self):
         """
 
         self.assertTrue(self.is_equivalent(REF, inp.input_file))
+
+    def test_unavailable_calc_type(self):
+        params = {
+            "nproc": 8,
+            "type": "Conformational Search",
+            "file": "Cl.xyz",
+            "software": "ORCA",
+            "method": "HF",
+            "basis_set": "3-21G",
+            "charge": "-1",
+        }
+
+        with self.assertRaises(ImpossibleCalculation):
+            self.generate_calculation(**params)
diff --git a/ccinput/tests/test_xtb.py b/ccinput/tests/test_xtb.py
@@ -1,6 +1,6 @@
 from ccinput.tests.testing_utilities import InputTests
 from ccinput.packages.xtb import XtbCalculation
-from ccinput.exceptions import InvalidParameter
+from ccinput.exceptions import InvalidParameter, ImpossibleCalculation
 
 
 class XtbTests(InputTests):
@@ -678,3 +678,13 @@ def test_gfnff(self):
         REF = "xtb ethanol.xyz --gfnff"
 
         self.assertTrue(self.is_equivalent(REF, xtb.command))
+
+    def test_unavailable_calc_type(self):
+        params = {
+            "type": "TS Optimisation",
+            "file": "ethanol.xyz",
+            "software": "xtb",
+        }
+
+        with self.assertRaises(ImpossibleCalculation):
+            xtb = self.generate_calculation(**params)