WIP: Add PSI4 support to CENSO

censo

@@ -2,8 +2,8 @@
 import sys
 import os
 
-sys.path.insert(0, f"{os.path.join(os.path.split(__file__)[0], 'src')}")
-
 from censo.cli.interface import entry_point
 
-sys.exit(entry_point())
+if __name__ == "__main__":
+    sys.path.insert(0, f"{os.path.join(os.path.split(__file__)[0], 'src')}")
+    sys.exit(entry_point())

src/censo/assets/dfa.json

@@ -2,18 +2,21 @@
   "pbeh-3c": {
     "tm": "pbeh-3c",
     "orca": "pbeh-3c",
+    "psi4": "pbeh-3c",
     "disp": "composite",
     "type": "composite_hybrid"
   },
   "b97-3c": {
     "tm": "b97-3c",
     "orca": "b97-3c",
+    "psi4": "b97-3c",
     "disp": "composite",
     "type": "composite_gga"
   },
   "r2scan-3c": {
     "tm": "r2scan-3c",
     "orca": "r2scan-3c",
+    "psi4": "r2scan-3c",
     "disp": "composite",
     "type": "composite_mgga"
   },
@@ -38,30 +41,70 @@
   "r2scan-d4": {
     "tm": "r2scan",
     "orca": "r2scan",
+    "psi4": "r2scan-d4",
     "disp": "d4",
     "type": "mgga"
   },
   "pbe-novdw": { "tm": "pbe", "orca": "pbe", "disp": "novdw", "type": "gga" },
-  "pbe-d3": { "tm": "pbe", "orca": "pbe", "disp": "d3bj", "type": "gga" },
+  "pbe-d3": {
+    "tm": "pbe",
+    "orca": "pbe",
+    "psi4": "pbe-d3",
+    "disp": "d3bj",
+    "type": "gga"
+  },
   "pbe-d3(0)": { "tm": "pbe", "orca": "pbe", "disp": "d3(0)", "type": "gga" },
-  "pbe-d4": { "tm": "pbe", "orca": "pbe", "disp": "d4", "type": "gga" },
-  "pbe-nl": { "tm": "pbe", "disp": "nl", "type": "gga" },
-  "bp86": { "tm": "b-p", "disp": "novdw", "type": "gga" },
+  "pbe-d4": {
+    "tm": "pbe",
+    "orca": "pbe",
+    "psi4": "pbe-d4",
+    "disp": "d4",
+    "type": "gga"
+  },
+  "pbe-nl": {
+    "tm": "pbe",
+    "psi4": "pbe-nl",
+    "disp": "nl",
+    "type": "gga"
+  },
+  "bp86": {
+    "tm": "b-p",
+    "psi4": "bp86",
+    "disp": "novdw",
+    "type": "gga"
+  },
   "tpss-novdw": {
     "tm": "tpss",
     "orca": "tpss",
     "disp": "novdw",
     "type": "mgga"
   },
-  "tpss-d3": { "tm": "tpss", "orca": "tpss", "disp": "d3bj", "type": "mgga" },
+  "tpss-d3": {
+    "tm": "tpss",
+    "orca": "tpss",
+    "psi4": "tpss-d3",
+    "disp": "d3bj",
+    "type": "mgga"
+  },
   "tpss-d3(0)": {
     "tm": "tpss",
     "orca": "tpss",
     "disp": "d3(0)",
     "type": "mgga"
   },
-  "tpss-d4": { "tm": "tpss", "orca": "tpss", "disp": "d4", "type": "mgga" },
-  "tpss-nl": { "tm": "tpss", "disp": "nl", "type": "mgga" },
+  "tpss-d4": {
+    "tm": "tpss",
+    "orca": "tpss",
+    "psi4": "tpss-d4",
+    "disp": "d4",
+    "type": "mgga"
+  },
+  "tpss-nl": {
+    "tm": "tpss",
+    "psi4": "tpss-nl",
+    "disp": "nl",
+    "type": "mgga"
+  },
   "revtpss-novdw": {
     "tm": "revtpss",
     "orca": "revTPSS",
@@ -73,13 +116,23 @@
     "disp": "novdw",
     "type": "global_hybrid"
   },
-  "tpssh-d3": { "orca": "tpssh", "disp": "d3", "type": "global_hybrid" },
+  "tpssh-d3": {
+    "orca": "tpssh",
+    "psi4": "tpssh-d3",
+    "disp": "d3",
+    "type": "global_hybrid"
+  },
   "tpssh-d3(0)": {
     "orca": "tpssh",
     "disp": "d3(0)",
     "type": "global_hybrid"
   },
-  "tpssh-d4": { "orca": "tpssh", "disp": "d4", "type": "global_hybrid" },
+  "tpssh-d4": {
+    "orca": "tpssh",
+    "psi4": "tpssh-d4",
+    "disp": "d4",
+    "type": "global_hybrid"
+  },
   "b97-d3": {
     "tm": "b97-d",
     "orca": "b97-d3",
@@ -98,6 +151,7 @@
   "pbe0-d3": {
     "tm": "pbe0",
     "orca": "pbe0",
+    "psi4": "pbe0-d3",
     "disp": "d3bj",
     "type": "global_hybrid"
   },
@@ -110,10 +164,16 @@
   "pbe0-d4": {
     "tm": "pbe0",
     "orca": "pbe0",
+    "psi4": "pbe0-d4",
     "disp": "d4",
     "type": "global_hybrid"
   },
-  "pbe0-nl": { "tm": "pbe0", "disp": "nl", "type": "global_hybrid" },
+  "pbe0-nl": {
+    "tm": "pbe0",
+    "psi4": "pbe0-nl",
+    "disp": "nl",
+    "type": "global_hybrid"
+  },
   "pw6b95-novdw": {
     "tm": "pw6b95",
     "orca": "pw6b95",
@@ -123,6 +183,7 @@
   "pw6b95-d3": {
     "tm": "pw6b95",
     "orca": "pw6b95",
+    "psi4": "pw6b95-d3",
     "disp": "d3bj",
     "type": "global_hybrid"
   },
@@ -135,6 +196,7 @@
   "pw6b95-d4": {
     "tm": "pw6b95",
     "orca": "pw6b95",
+    "psi4": "pw6b95-d4",
     "disp": "d4",
     "type": "global_hybrid"
   },
@@ -147,6 +209,7 @@
   "b3lyp-d3": {
     "tm": "b3-lyp",
     "orca": "b3lyp",
+    "psi4": "b3lyp-d3",
     "disp": "d3bj",
     "type": "global_hybrid"
   },
@@ -159,39 +222,46 @@
   "b3lyp-d4": {
     "tm": "b3-lyp",
     "orca": "b3lyp",
+    "psi4": "b3lyp-d4",
     "disp": "d4",
     "type": "global_hybrid"
   },
   "b3lyp-nl": {
     "tm": "b3-lyp",
     "orca": "b3lyp",
+    "psi4": "b3lyp-nl",
     "disp": "nl",
     "type": "global_hybrid"
   },
   "wb97x-v": {
     "tm": "wb97x-v",
     "orca": "wb97x-v",
+    "psi4": "wb97x-v",
     "disp": "included",
     "type": "rs_hybrid"
   },
   "wb97x-d3": {
     "orca": "wb97x-d3",
+    "psi4": "wb97x-d3",
     "disp": "included",
     "type": "rs_hybrid"
   },
   "wb97x-d3bj": {
     "orca": "wb97x-d3bj",
+    "psi4": "wb97x-d3bj",
     "disp": "included",
     "type": "rs_hybrid"
   },
   "wb97x-d4": {
     "orca": "wb97x-d4",
+    "psi4": "wb97x-d4",
     "disp": "included",
     "type": "rs_hybrid"
   },
   "wb97m-v": {
     "orca": "wb97m-v",
     "tm": "wb97m-v",
+    "psi4": "wb97m-v",
     "disp": "included",
     "type": "rs_hybrid"
   },
@@ -219,5 +289,10 @@
     "orca": "dsd-pbep86",
     "disp": "d3bj",
     "type": "double"
+  },
+  "generic": {
+    "generic": "generic",
+    "disp": "generic",
+    "type": "generic"
   }
 }

src/censo/config/parts/rot.py

@@ -10,7 +10,7 @@
 class RotConfig(BasePartConfig):
     """Config class for optical rotation calculations (gas-phase only)."""
 
-    prog: Literal[QmProg.TM] = QmProg.TM
+    prog: Literal[QmProg.TM] | Literal[QmProg.GENERIC] = QmProg.TM
     """Program that should be used for calculations."""
 
     func: str = "pbe-d4"

src/censo/config/parts/uvvis.py

@@ -9,7 +9,7 @@
 class UVVisConfig(BasePartConfig):
     """Config class for UVVis"""
 
-    prog: Literal[QmProg.ORCA] = QmProg.ORCA
+    prog: Literal[QmProg.ORCA] | Literal[QmProg.GENERIC] = QmProg.ORCA
     """Program that should be used for calculations."""
 
     func: str = "wb97x-d4"

src/censo/config/paths.py

@@ -32,12 +32,18 @@ class PathsConfig(BaseModel):
     _orcaversion: str = PrivateAttr("")
     """ORCA version string. Should be extracted from somewhere."""
 
+    psi4: str = Field("")
+    """Absolute path to the psi4 binary directory."""
+
     tm: str = Field("")
     """Absolute path to the turbomole binary directory."""
 
     xtb: str = Field("")
     """Absolute path to the xtb binary."""
 
+    generic: str = Field("")
+    """Absolute path to the generic binary."""
+
     cosmotherm: str = Field("")
     """Absolute path to the cosmotherm binary."""
 
@@ -76,6 +82,18 @@ def validate_orca(cls, value: str):
             raise ValueError(f"orca executable not found at {value}.")
         return value
 
+    @field_validator("psi4")
+    def validate_psi4(cls, value: str):
+        """
+        Validate the psi4 executable path.
+
+        :param value: The path to validate.
+        :return: The validated path.
+        """
+        if not Path(value).is_file():
+            raise ValueError(f"psi4 executable not found at {value}.")
+        return value
+
     @field_validator("tm")
     def validate_turbomole(cls, value: str):
         """

src/censo/parallel.py

@@ -303,7 +303,7 @@ def execute[
                     )
                 else:
                     results[meta.conf_name] = result
-                    if prog in QmProg:
+                    if (prog in QmProg) and (prog is not QmProg.PSI4):  # TODO: implement mo for psi4
                         conf.mo_paths[prog].append(result.mo_path)
             except CancelledError:
                 logger.debug("Future cancelled.")

src/censo/params.py

@@ -99,6 +99,7 @@ class Prog(str, Enum):
     """
 
     ORCA = "orca"
+    PSI4 = "psi4"
     TM = "tm"
     XTB = "xtb"
     GENERIC = "generic"
@@ -110,7 +111,9 @@ class QmProg(str, Enum):
     """
 
     ORCA = Prog.ORCA.value
+    PSI4 = Prog.PSI4.value
     TM = Prog.TM.value
+    GENERIC = Prog.GENERIC.value
 
 
 class GridLevel(str, Enum):

src/censo/processing/__init__.py

@@ -1,8 +1,9 @@
 from .processor import GenericProc
 from .qm_processor import QmProc
 from .orca_processor import OrcaProc
+from .psi4_processor import Psi4Proc
 from .tm_processor import TmProc
 from .xtb_processor import XtbProc
 from .job import JobContext
 
-__all__ = ["GenericProc", "XtbProc", "QmProc", "OrcaProc", "TmProc", "JobContext"]
+__all__ = ["GenericProc", "XtbProc", "QmProc", "OrcaProc", "Psi4Proc", "TmProc", "JobContext"]