Added support for Turbomole

CHANGELOG.md

@@ -38,6 +38,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - support for `python-3.13`
 - option to set a fixed molecular charge, while ensuring `uhf = 0`
 - `element_composition` and `forbidden_elements` can now be directly set to a `dict` or `list`, respectively, via API access
+- support for the qm program turbomole.
 
 ### Breaking Changes
 - Removal of the `dist_threshold` flag and in the `-toml` file.

mindlessgen.toml

@@ -60,7 +60,7 @@ hlgap = 0.5
 debug = false
 
 [postprocess]
-# > Engine for the post-processing part. Options: 'xtb', 'orca'
+# > Engine for the post-processing part. Options: 'xtb', 'orca', 'turbomole'
 engine = "orca"
 # > Optimize geometry in the post-processing part. If `false`, only a single-point is conducted. Options: <bool>
 optimize = true
@@ -88,3 +88,13 @@ basis = "def2-SVP"
 gridsize = 1
 # > Maximum number of SCF cycles: Options: <int>
 scf_cycles = 100
+
+[turbomole]
+# > Path to the turbomole executable. The names `ridft` and `jobex` are automatically searched for. Options: <str | Path>
+turbomole_path = "/path/to/turbomole"
+# > Functional/Method: Options: <str>
+functional = "PBE"
+# > Basis set: Options: <str>
+basis = "def2-SVP"
+# > Maximum number of SCF cycles: Options: <int>
+scf_cycles = 100

src/mindlessgen/generator/main.py

@@ -10,7 +10,16 @@
 import warnings
 
 from ..molecules import generate_random_molecule, Molecule
-from ..qm import XTB, get_xtb_path, QMMethod, ORCA, get_orca_path, GP3, get_gp3_path
+from ..qm import (
+    XTB,
+    get_xtb_path,
+    QMMethod,
+    ORCA,
+    get_orca_path,
+    GP3,
+    Turbomole,
+    get_turbomole_path,
+)
 from ..molecules import iterative_optimization, postprocess_mol
 from ..prog import ConfigManager
 
@@ -46,11 +55,16 @@ def generator(config: ConfigManager) -> tuple[list[Molecule] | None, int]:
         config,
         get_xtb_path,
         get_orca_path,  # GP3 cannot be used anyway
+        get_turbomole_path,
     )
 
     if config.general.postprocess:
         postprocess_engine: QMMethod | None = setup_engines(
-            config.postprocess.engine, config, get_xtb_path, get_orca_path, get_gp3_path
+            config.postprocess.engine,
+            config,
+            get_xtb_path,
+            get_orca_path,
+            get_turbomole_path,
         )
     else:
         postprocess_engine = None
@@ -266,6 +280,7 @@ def setup_engines(
     cfg: ConfigManager,
     xtb_path_func: Callable,
     orca_path_func: Callable,
+    turbomole_path_func: Callable,
     gp3_path_func: Callable | None = None,
 ):
     """
@@ -287,6 +302,14 @@ def setup_engines(
         except ImportError as e:
             raise ImportError("orca not found.") from e
         return ORCA(path, cfg.orca)
+    elif engine_type == "turbomole":
+        try:
+            path = turbomole_path_func(cfg.turbomole.turbomole_path)
+            if not path:
+                raise ImportError("turbomole not found.")
+        except ImportError as e:
+            raise ImportError("turbomole not found.") from e
+        return Turbomole(path, cfg.turbomole)
     elif engine_type == "gp3":
         if gp3_path_func is None:
             raise ImportError("No callable function for determining the gp3 path.")

src/mindlessgen/prog/__init__.py

@@ -7,6 +7,7 @@
     GeneralConfig,
     XTBConfig,
     ORCAConfig,
+    TURBOMOLEConfig,
     GenerateConfig,
     RefineConfig,
     PostProcessConfig,
@@ -17,6 +18,7 @@
     "GeneralConfig",
     "XTBConfig",
     "ORCAConfig",
+    "TURBOMOLEConfig",
     "GenerateConfig",
     "RefineConfig",
     "PostProcessConfig",

src/mindlessgen/prog/config.py

@@ -656,8 +656,8 @@ def engine(self, engine: str):
         """
         if not isinstance(engine, str):
             raise TypeError("Refinement engine should be a string.")
-        if engine not in ["xtb", "orca"]:
-            raise ValueError("Refinement engine can only be xtb or orca.")
+        if engine not in ["xtb", "orca", "turbomole"]:
+            raise ValueError("Refinement engine can only be xtb, orca or turbomole.")
         self._engine = engine
 
     @property
@@ -723,8 +723,8 @@ def engine(self, engine: str):
         """
         if not isinstance(engine, str):
             raise TypeError("Postprocess engine should be a string.")
-        if engine not in ["xtb", "orca", "gp3"]:
-            raise ValueError("Postprocess engine can only be xtb or orca.")
+        if engine not in ["xtb", "orca", "gp3", "turbomole"]:
+            raise ValueError("Postprocess engine can only be xtb, orca or turbomole.")
         self._engine = engine
 
     @property
@@ -925,6 +925,87 @@ def scf_cycles(self, max_scf_cycles: int):
         self._scf_cycles = max_scf_cycles
 
 
+class TURBOMOLEConfig(BaseConfig):
+    """
+    Configuration class for TURBOMOLE.
+    """
+
+    def __init__(self: TURBOMOLEConfig) -> None:
+        self._turbomole_path: str | Path = "turbomole"
+        self._functional: str = "pbe"
+        self._basis: str = "def2-SVP"
+        self._scf_cycles: int = 100
+
+    def get_identifier(self) -> str:
+        return "turbomole"
+
+    @property
+    def turbomole_path(self):
+        """
+        Get the turbomole path.
+        """
+        return self._turbomole_path
+
+    @turbomole_path.setter
+    def turbomole_path(self, turbomole_path: str | Path):
+        """
+        Set the turbomole path.
+        """
+        if not isinstance(turbomole_path, str | Path):
+            raise TypeError("turbomole_path should be a string or Path.")
+        self._turbomole_path = turbomole_path
+
+    @property
+    def functional(self):
+        """
+        Get the TURBOMOLE functional/method.
+        """
+        return self._functional
+
+    @functional.setter
+    def functional(self, functional: str):
+        """
+        Set the TURBOMOLE functional/method.
+        """
+        if not isinstance(functional, str):
+            raise TypeError("Functional should be a string.")
+        self._functional = functional
+
+    @property
+    def basis(self):
+        """
+        Get the TURBOMOLE basis set.
+        """
+        return self._basis
+
+    @basis.setter
+    def basis(self, basis: str):
+        """
+        Set the TURBOMOLE basis set.
+        """
+        if not isinstance(basis, str):
+            raise TypeError("Basis should be a string.")
+        self._basis = basis
+
+    @property
+    def scf_cycles(self):
+        """
+        Get the maximum number of SCF cycles.
+        """
+        return self._scf_cycles
+
+    @scf_cycles.setter
+    def scf_cycles(self, max_scf_cycles: int):
+        """
+        Set the maximum number of SCF cycles.
+        """
+        if not isinstance(max_scf_cycles, int):
+            raise TypeError("Max SCF cycles should be an integer.")
+        if max_scf_cycles < 1:
+            raise ValueError("Max SCF cycles should be greater than 0.")
+        self._scf_cycles = max_scf_cycles
+
+
 class ConfigManager:
     """
     Overall configuration manager for the program.
@@ -937,6 +1018,7 @@ def __init__(self, config_file: str | Path | None = None):
         self.general = GeneralConfig()
         self.xtb = XTBConfig()
         self.orca = ORCAConfig()
+        self.turbomole = TURBOMOLEConfig()
         self.refine = RefineConfig()
         self.postprocess = PostProcessConfig()
         self.generate = GenerateConfig()
@@ -1026,6 +1108,9 @@ def load_from_toml(self, config_file: str | Path) -> None:
         [orca]
         orca_option = "opt"
 
+        [turbomole]
+        turbomole_option = "opt"
+
         Arguments:
             config_file (str): Path to the configuration file
 
@@ -1048,6 +1133,9 @@ def load_from_dict(self, config_dict: dict) -> None:
             },
             "orca": {
                 "orca_option": "opt"
+            },
+            "turbomole": {
+                "turbomole_option": "opt"
             }
         }
 

src/mindlessgen/qm/__init__.py

@@ -6,6 +6,7 @@
 from .xtb import XTB, get_xtb_path
 from .orca import ORCA, get_orca_path
 from .gp3 import GP3, get_gp3_path
+from .tm import Turbomole, get_turbomole_path
 
 __all__ = [
     "XTB",
@@ -15,4 +16,6 @@
     "get_orca_path",
     "GP3",
     "get_gp3_path",
+    "Turbomole",
+    "get_turbomole_path",
 ]