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fix terachem
1 parent 14619c3 commit 291bfe5

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3 files changed

+10
-10
lines changed

3 files changed

+10
-10
lines changed

qcengine/compute.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -69,7 +69,7 @@ def compute(
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A QCSchema representation of the requested output, type depends on return_dict key.
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"""
7171

72-
output_data = input_data.model_copy() # lgtm [py/multiple-definition]
72+
output_data = input_data.copy() # lgtm [py/multiple-definition]
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with compute_wrapper(capture_output=False, raise_error=raise_error) as metadata:
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# Grab the executor and build the input model

qcengine/programs/base.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -24,8 +24,8 @@
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from .rdkit import RDKitHarness
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from .terachem import TeraChemHarness
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27-
# from .terachem_frontend import TeraChemFrontEndHarness
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# from .terachem_pbs import TeraChemPBSHarness
27+
from .terachem_frontend import TeraChemFrontEndHarness
28+
from .terachem_pbs import TeraChemPBSHarness
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from .torchani import TorchANIHarness
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from .turbomole import TurbomoleHarness
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from .xtb import XTBHarness
@@ -117,8 +117,8 @@ def list_available_programs() -> Set[str]:
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register_program(QcoreHarness())
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register_program(TeraChemHarness())
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register_program(TurbomoleHarness())
120-
# register_program(TeraChemFrontEndHarness())
121-
# register_program(TeraChemPBSHarness())
120+
register_program(TeraChemFrontEndHarness())
121+
register_program(TeraChemPBSHarness())
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# Semi-empirical
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register_program(MopacHarness())

qcengine/programs/terachem_pbs.py

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -32,14 +32,14 @@ class TeraChemPBSHarness(ProgramHarness):
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"""QCEngine Harness for interfacing with the TeraChem running in Protocol Buffer Server Mode"""
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_defaults: ClassVar[Dict[str, Any]] = _pbs_defaults
35-
_tcpb_package: str = "tcpb"
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_tcpb_min_version: str = "0.7.0"
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_tcpb_client: str = "TCProtobufClient"
38-
_env_vars: Dict[str, Any] = {
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_tcpb_package: ClassVar[str] = "tcpb"
36+
_tcpb_min_version: ClassVar[str] = "0.7.0"
37+
_tcpb_client: ClassVar[str] = "TCProtobufClient"
38+
_env_vars: ClassVar[Dict[str, Any]] = {
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"host": getenv("TERACHEM_PBS_HOST", "127.0.0.1"),
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"port": int(getenv("TERACHEM_PBS_PORT", 11111)),
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}
42-
_env_vars_external: str = "TERACHEM_PBS_HOST, TERACHEM_PBS_PORT"
42+
_env_vars_external: ClassVar[str] = "TERACHEM_PBS_HOST, TERACHEM_PBS_PORT"
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@classmethod
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def found(cls, raise_error: bool = False) -> bool:

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