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lines changed Original file line number Diff line number Diff 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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"""
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- output_data = input_data .model_copy () # lgtm [py/multiple-definition]
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+ 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
Original file line number Diff line number Diff line change 24
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from .rdkit import RDKitHarness
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from .terachem import TeraChemHarness
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- # from .terachem_frontend import TeraChemFrontEndHarness
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- # from .terachem_pbs import TeraChemPBSHarness
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+ from .terachem_frontend import TeraChemFrontEndHarness
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+ 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 ())
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- # register_program(TeraChemFrontEndHarness())
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- # register_program(TeraChemPBSHarness())
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+ register_program (TeraChemFrontEndHarness ())
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+ register_program (TeraChemPBSHarness ())
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# Semi-empirical
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register_program (MopacHarness ())
Original file line number Diff line number Diff 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
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- _tcpb_package : str = "tcpb"
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- _tcpb_min_version : str = "0.7.0"
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- _tcpb_client : str = "TCProtobufClient"
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- _env_vars : Dict [str , Any ] = {
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+ _tcpb_package : ClassVar [ str ] = "tcpb"
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+ _tcpb_min_version : ClassVar [ str ] = "0.7.0"
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+ _tcpb_client : ClassVar [ str ] = "TCProtobufClient"
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+ _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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}
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- _env_vars_external : str = "TERACHEM_PBS_HOST, TERACHEM_PBS_PORT"
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+ _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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