Began command line xtb support

ccinput/calculation.py

@@ -171,16 +171,16 @@ def __init__(
 
         if method == "":
             if "functional" in kwargs:
-                method = get_method(kwargs["functional"], self.software)
+                self.method = get_method(kwargs["functional"], self.software)
             elif self.software == "xtb":
-                method = "GFN2-xTB"
+                self.method = "gfn2-xtb"
             else:
                 raise InvalidParameter("No calculation method specified (method='...')")
 
         else:
             self.method = get_method(method, self.software)
 
-        self.theory_level = get_theory_level(method)
+        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)

ccinput/constants.py

@@ -138,7 +138,7 @@ class CalcType(Enum):
     "hf": ["hartreefock"],
     # Some old exotic semi-empirical methods in ORCA are missing
     "semiempirical": ["am1", "pm3", "pm6", "pm7", "mndo"],
-    "xtb": ["gfn2xtb", "gfn1xtb", "gfn0xtb", "gfnff", "gfn2xtbgfnff"],
+    "xtb": ["gfn2xtb", "xtb2", "xtb1", "gfn1xtb", "gfn0xtb", "gfnff", "gfn2xtbgfnff"],
     "special": ["hf3c", "pbeh3c", "r2scan3c", "b973c"],
     "mp2": ["mp2", "rimp2"],
     "cc": [

ccinput/tests/test_cli.py

@@ -417,6 +417,30 @@ def test_preset_additive_specifications(self):
         line = '--preset specification --xyz "Cl 0 0 0" -c -1 --specification "5d"'
         self.assertTrue(self.args_cmd_equivalent(args, line))
 
+    def test_sp_xtb(self):
+        args = {
+            "software": "xtb",
+            "type": "sp",
+            "file": self.struct("ethanol"),
+        }
+
+        inp = gen_input(**args)
+
+        line = "xtb ethanol.xyz"
+        self.assertEqual(inp, line)
+
+    def test_opt_xtb(self):
+        args = {
+            "software": "xtb",
+            "type": "opt",
+            "file": self.struct("ethanol"),
+        }
+
+        inp = gen_input(**args)
+
+        line = "xtb ethanol.xyz --opt tight"
+        self.assertEqual(inp, line)
+
 
 class ManualCliTests(InputTests):
     def setUp(self):

ccinput/wrapper.py

@@ -82,16 +82,19 @@ def generate_calculation(
     if type is None:
         raise InvalidParameter("Specify a calculation type")
 
-    if method is None:
-        raise InvalidParameter("Specify a calculation method")
-
     if xyz == "":
         raise InvalidParameter("No input structure")
 
     xyz_structure = standardize_xyz(xyz)
 
     abs_software = get_abs_software(software)
 
+    if method is None:
+        if abs_software == "xtb":
+            method = "gfn2-xtb"
+        else:
+            raise InvalidParameter("Specify a calculation method")
+
     calc_type = get_abs_type(type)
 
     params = Parameters(
@@ -160,7 +163,7 @@ def gen_obj(**args):
 
 
 def gen_input(**args):
-    return gen_obj(**args).input_file
+    return gen_obj(**args).output
 
 
 def write_input(filename, **args):