fix terachem

Author: loriab

qcengine/compute.py

@@ -69,7 +69,7 @@ def compute(
         A QCSchema representation of the requested output, type depends on return_dict key.
     """
 
-    output_data = input_data.model_copy()  # lgtm [py/multiple-definition]
+    output_data = input_data.copy()  # lgtm [py/multiple-definition]
     with compute_wrapper(capture_output=False, raise_error=raise_error) as metadata:
 
         # Grab the executor and build the input model

qcengine/programs/base.py

@@ -24,8 +24,8 @@
 from .rdkit import RDKitHarness
 from .terachem import TeraChemHarness
 
-# from .terachem_frontend import TeraChemFrontEndHarness
-# from .terachem_pbs import TeraChemPBSHarness
+from .terachem_frontend import TeraChemFrontEndHarness
+from .terachem_pbs import TeraChemPBSHarness
 from .torchani import TorchANIHarness
 from .turbomole import TurbomoleHarness
 from .xtb import XTBHarness
@@ -117,8 +117,8 @@ def list_available_programs() -> Set[str]:
 register_program(QcoreHarness())
 register_program(TeraChemHarness())
 register_program(TurbomoleHarness())
-# register_program(TeraChemFrontEndHarness())
-# register_program(TeraChemPBSHarness())
+register_program(TeraChemFrontEndHarness())
+register_program(TeraChemPBSHarness())
 
 # Semi-empirical
 register_program(MopacHarness())

qcengine/programs/terachem_pbs.py

@@ -32,14 +32,14 @@ class TeraChemPBSHarness(ProgramHarness):
     """QCEngine Harness for interfacing with the TeraChem running in Protocol Buffer Server Mode"""
 
     _defaults: ClassVar[Dict[str, Any]] = _pbs_defaults
-    _tcpb_package: str = "tcpb"
-    _tcpb_min_version: str = "0.7.0"
-    _tcpb_client: str = "TCProtobufClient"
-    _env_vars: Dict[str, Any] = {
+    _tcpb_package: ClassVar[str] = "tcpb"
+    _tcpb_min_version: ClassVar[str] = "0.7.0"
+    _tcpb_client: ClassVar[str] = "TCProtobufClient"
+    _env_vars: ClassVar[Dict[str, Any]] = {
         "host": getenv("TERACHEM_PBS_HOST", "127.0.0.1"),
         "port": int(getenv("TERACHEM_PBS_PORT", 11111)),
     }
-    _env_vars_external: str = "TERACHEM_PBS_HOST, TERACHEM_PBS_PORT"
+    _env_vars_external: ClassVar[str] = "TERACHEM_PBS_HOST, TERACHEM_PBS_PORT"
 
     @classmethod
     def found(cls, raise_error: bool = False) -> bool: