Added support for the xTB suite

cyllab · Mar 20, 2022 · 9588bcb · 9588bcb
1 parent 03b05b4
commit 9588bcb
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Showing 5 changed files with 903 additions and 6 deletions.
diff --git a/ccinput/calculation.py b/ccinput/calculation.py
@@ -36,18 +36,20 @@ def __init__(
         parameters,
         type,
         constraints=[],
-        nproc=0,
-        mem=0,
+        nproc=1,
+        mem=1000,
         charge=0,
         multiplicity=1,
         aux_name="calc2",
         name="calc",
         header="File created by ccinput",
         software="",
+        file=None,
     ):
         self.xyz = xyz
         self.parameters = parameters
         self.type = type
+        self.file = file
 
         if software not in SYN_SOFTWARE:
             raise InvalidParameter(f"Invalid software: '{software}'")
@@ -170,8 +172,11 @@ def __init__(
         if method == "":
             if "functional" in kwargs:
                 method = get_method(kwargs["functional"], self.software)
+            elif self.software == "xtb":
+                method = "GFN2-xTB"
             else:
                 raise InvalidParameter("No calculation method specified (method='...')")
+
         else:
             self.method = get_method(method, self.software)
 
@@ -364,6 +369,21 @@ def to_gaussian(self):
         else:
             return f"{t} {ids_str} F\n"
 
+    def to_xtb(self):
+        ids_str = ", ".join(
+            [str(i) for i in self.ids] + ["auto"]
+        )  # Maybe add support for other starting points in the future
+        type = len(self.ids)
+
+        if type == 2:
+            t = "distance"
+        elif type == 3:
+            t = "angle"
+        elif type == 4:
+            t = "dihedral"
+
+        return f"{t}: {ids_str}\n"
+
 
 def parse_freeze_constraints(arr, xyz_str, software=""):
     if len(arr) == 0:

diff --git a/ccinput/constants.py b/ccinput/constants.py
@@ -15,6 +15,8 @@ class CalcType(Enum):
     UVVIS = 11
     UVVIS_TDA = 12
     MO = 13
+    CONF_SEARCH = 14
+    CONSTR_CONF_SEARCH = 15
 
     OPTFREQ = 20
 
@@ -28,7 +30,7 @@ class CalcType(Enum):
     ATOMIC_SYMBOL[el.number] = el.symbol
     LOWERCASE_ATOMIC_SYMBOLS[el.symbol.lower()] = el.symbol
 
-STR_TYPES = {  # TODO: more synonyms
+STR_TYPES = {  # TODO: just strip spaces and symbols and compare
     "sp": CalcType.SP,
     "single-point": CalcType.SP,
     "single point": CalcType.SP,
@@ -77,6 +79,14 @@ class CalcType(Enum):
     "opt_freq": CalcType.OPTFREQ,
     "opt-freq": CalcType.OPTFREQ,
     "opt+freq": CalcType.OPTFREQ,
+    "conformer search": CalcType.CONF_SEARCH,
+    "conformational search": CalcType.CONF_SEARCH,
+    "conf search": CalcType.CONF_SEARCH,
+    "constrained conformer search": CalcType.CONSTR_CONF_SEARCH,
+    "constrained conformational search": CalcType.CONSTR_CONF_SEARCH,
+    "constr conformer search": CalcType.CONSTR_CONF_SEARCH,
+    "constr conformational search": CalcType.CONSTR_CONF_SEARCH,
+    "constr conf search": CalcType.CONSTR_CONF_SEARCH,
 }
 
 INV_STR_TYPES = {}
@@ -192,6 +202,7 @@ class CalcType(Enum):
 SYN_SOFTWARE = {
     "gaussian": ["g16", "gaussian16", "gaussian 16"],
     "orca": ["orca 5", "orca5"],
+    "xtb": [],
 }
 
 SYN_SOLVENTS = {