Fixed solvent issue, reverted softer verification but added the optio…

…n to bypass verifications

ccinput/calculation.py

@@ -193,10 +193,11 @@ def __init__(
         custom_basis_sets="",
         d3=False,
         d3bj=False,
+        trust_me=False,
         **kwargs,
     ):
 
-        self.solvent = get_abs_solvent(solvent)
+        self.solvent = get_abs_solvent(solvent, trust_me=trust_me)
         if self.solvent != "":
             self.solvation_model = solvation_model.lower()
             self.solvation_radii = solvation_radii.lower()
@@ -229,7 +230,7 @@ def __init__(
         self.theory_level = get_theory_level(self.method)
 
         if self.theory_level not in ["semiempirical", "xtb", "special"]:
-            self.basis_set = get_abs_basis_set(basis_set)
+            self.basis_set = get_abs_basis_set(basis_set, trust_me=trust_me)
         else:
             self.basis_set = ""
 
@@ -278,7 +279,7 @@ def __init__(
             if bs_index in BASIS_SET_EXCHANGE_KEY:
                 bs_keyword = BASIS_SET_EXCHANGE_KEY[bs_index]
             else:
-                bs_keyword = get_abs_basis_set(bs_str)
+                bs_keyword = get_abs_basis_set(bs_str, trust_me=trust_me)
 
             dict_cbs[el] = bs_keyword
 

ccinput/constants.py

@@ -2225,6 +2225,7 @@ class CalcType(Enum):
         "benzene": "benzene",
         "carbontetrachloride": "ccl4",
         "dichloromethane": "ch2cl2",
+        "dichloroethane": "1,2-dichloroethane",
         "chloroform": "chloroform",
         "cyclohexane": "cyclohexane",
         "dimethylformamide": "dmf",
@@ -2240,7 +2241,6 @@ class CalcType(Enum):
         "112trichloroethane": "1,1,2-trichloroethane",
         "124trimethylbenzene": "1,2,4-trimethylbenzene",
         "12dibromoethane": "1,2-dibromoethane",
-        "12dichloroethane": "1,2-dichloroethane",
         "12ethanediol": "1,2-ethanediol",
         "14dioxane": "1,4-dioxane",
         "1bromo2methylpropane": "1-bromo-2-methylpropane",

ccinput/utilities.py

@@ -199,15 +199,20 @@ def get_abs_software(software):
     raise InvalidParameter(f"Unknown software package: '{software}'")
 
 
-def get_abs_method(method):
+def get_abs_method(method, trust_me=False):
     _method = indexify(method)
     for m in SYN_METHODS:
         if _method in SYN_METHODS[m] or _method == m:
             return m
-    raise InvalidParameter(f"Unknown method: '{method}'")
+
+    if trust_me:
+        warn(f"Using unknown method '{method}'")
+        return m
+    else:
+        raise InvalidParameter(f"Unknown method: '{method}'")
 
 
-def get_abs_basis_set(basis_set):
+def get_abs_basis_set(basis_set, trust_me=False):
     _bs = indexify(basis_set)
 
     for bs in SYN_BASIS_SETS:
@@ -216,19 +221,25 @@ def get_abs_basis_set(basis_set):
     for bs in BASIS_SET_EXCHANGE_KEY:
         if _bs.lower() == bs:
             return bs
-
-    raise InvalidParameter(f"Unknown basis set: '{basis_set}'")
+    if trust_me:
+        warn(f"Using unknown basis set '{bs}'")
+        return bs
+    else:
+        raise InvalidParameter(f"Unknown basis set: '{basis_set}'")
 
 
-def get_abs_solvent(solvent):
+def get_abs_solvent(solvent, trust_me=False):
     _solvent = indexify(solvent)
     if _solvent in ["", "vacuum", "vac"]:
         return ""
     for solv in SYN_SOLVENTS:
         if _solvent in SYN_SOLVENTS[solv] or _solvent == solv:
             return solv
-    warn(f"Unknown solvent: '{solvent}'")
-    return solv
+    if trust_me:
+        warn(f"Using unknown solvent '{solvent}'")
+        return solvent
+    else:
+        raise InvalidParameter(f"Unknown solvent: '{solvent}'")
 
 
 def is_exchange_correlation_combination(method):

ccinput/wrapper.py

@@ -80,6 +80,7 @@ def generate_calculation(
     header="File created by ccinput",
     file=None,
     driver="none",
+    trust_me=False,
     **kwargs,
 ):
 
@@ -117,6 +118,7 @@ def generate_calculation(
         custom_basis_sets,
         d3,
         d3bj,
+        trust_me,
         **kwargs,
     )
 
@@ -355,6 +357,12 @@ def get_parser():
         help="Use filenames to assign the charge and multiplicity",
     )
 
+    parser.add_argument(
+        "--trust_me",
+        action="store_true",
+        help="Unknown values will be accepted as given",
+    )
+
     dispersion_group = parser.add_mutually_exclusive_group()
 
     dispersion_group.add_argument(
@@ -524,6 +532,7 @@ def get_input_from_args(args, default_params=None):
         "charge": args.charge,
         "multiplicity": args.mult,
         "parse_name": args.parse_name,
+        "trust_me": args.trust_me,
         "d3": args.d3,
         "d3bj": args.d3bj,
         "aux_name": args.aux_name,