Add option to set the xtb_path

Signed-off-by: Marcel Müller <[email protected]>

mindlessgen.toml

@@ -29,6 +29,7 @@ max_num_atoms = 100
 max_frag_cycles = 100
 
 [xtb]
+xtb_path = "/path/to/xtb"
 # TODO
 # Specific configurations for the XTB engine (if needed)
 # xtb_option_1 = "value1"

src/mindlessgen/cli/cli_parser.py

@@ -76,8 +76,13 @@ def cli_parser(argv: Sequence[str] | None = None) -> dict:
         required=False,
         help="Maximum number of fragment optimization cycles.",
     )
-    # XTB specific arguments
-    # TODO: Add XTB specific arguments
+    # xTB specific arguments
+    parser.add_argument(
+        "--xtb-path",
+        type=str,
+        required=False,
+        help="Path to the xTB binary.",
+    )
     # ORCA specific arguments
     # TODO: Add ORCA specific arguments
     args = parser.parse_args(argv)
@@ -101,7 +106,7 @@ def cli_parser(argv: Sequence[str] | None = None) -> dict:
         "max_num_atoms": args_dict["max_num_atoms"],
     }
     # XTB specific arguments
-    rev_args_dict["xtb"] = {}
+    rev_args_dict["xtb"] = {"xtb_path": args_dict["xtb_path"]}
     # ORCA specific arguments
     rev_args_dict["orca"] = {}
 

src/mindlessgen/generator/main.py

@@ -33,7 +33,7 @@ def generator(config: ConfigManager) -> tuple[Molecule | None, int]:
 
     if config.general.engine == "xtb":
         try:
-            xtb_path = get_xtb_path(["xtb_dev", "xtb"])
+            xtb_path = get_xtb_path(config.xtb.xtb_path)
             if not xtb_path:
                 raise ImportError("xtb not found.")
         except ImportError as e:

src/mindlessgen/prog/config.py

@@ -210,6 +210,7 @@ class XTBConfig(BaseConfig):
 
     def __init__(self):
         self._xtb_option: str = "dummy"
+        self._xtb_path: str | Path = "xtb"
 
     def get_identifier(self) -> str:
         return "xtb"
@@ -230,6 +231,22 @@ def xtb_option(self, xtb_option: str):
             raise TypeError("xtb_option should be a string.")
         self._xtb_option = xtb_option
 
+    @property
+    def xtb_path(self):
+        """
+        Get the xtb path.
+        """
+        return self._xtb_path
+
+    @xtb_path.setter
+    def xtb_path(self, xtb_path: str | Path):
+        """
+        Set the xtb path.
+        """
+        if not isinstance(xtb_path, str | Path):
+            raise TypeError("xtb_path should be a string.")
+        self._xtb_path = xtb_path
+
 
 class ORCAConfig(BaseConfig):
     """

src/mindlessgen/qm/xtb.py

@@ -159,15 +159,21 @@ def run(self, temp_path: Path, arguments: list[str]) -> tuple[str, str, int]:
             return xtb_log_out, xtb_log_err, e.returncode
 
 
-def get_xtb_path(binary_names: list[str]) -> Path | None:
+def get_xtb_path(binary_name: str | Path | None = None) -> Path:
     """
     Get the path to the xtb binary based on different possible names
     that are searched for in the PATH.
     """
+    default_xtb_names: list[str | Path] = ["xtb", "xtb_dev"]
+    # put binary name at the beginning of the lixt to prioritize it
+    if binary_name is not None:
+        binary_names = [binary_name] + default_xtb_names
+    else:
+        binary_names = default_xtb_names
     # Get xtb path from 'which xtb' command
-    for binary_name in binary_names:
-        which_xtb = shutil.which(binary_name)
+    for binpath in binary_names:
+        which_xtb = shutil.which(binpath)
         if which_xtb:
-            xtb_path = Path(which_xtb)
+            xtb_path = Path(which_xtb).resolve()
             return xtb_path
-    raise ImportError("'xtb' or 'xtb_dev' not found.")
+    raise ImportError("'xtb' binary could not be found.")