MolSSI / QCFractal

Compare 7498b9f ... +2 ... 867b1bc

Coverage Reach
interface/collections/dataset.py interface/collections/dataset_view.py interface/collections/reaction_dataset.py interface/collections/collection.py interface/collections/torsiondrive_dataset.py interface/collections/optimization_dataset.py interface/collections/gridoptimization_dataset.py interface/collections/collection_utils.py interface/collections/generic.py interface/collections/__init__.py interface/models/rest_models.py interface/models/records.py interface/models/common_models.py interface/models/torsiondrive.py interface/models/gridoptimization.py interface/models/task_models.py interface/models/model_utils.py interface/models/model_builder.py interface/models/__init__.py interface/client.py interface/visualization.py interface/statistics.py interface/data/data_getters.py interface/data/__init__.py interface/util.py interface/__init__.py interface/hash_helpers.py storage_sockets/sqlalchemy_socket.py storage_sockets/models/results_models.py storage_sockets/models/sql_models.py storage_sockets/models/collections_models.py storage_sockets/models/sql_base.py storage_sockets/models/__init__.py storage_sockets/db_queries.py storage_sockets/view.py storage_sockets/api_logger.py storage_sockets/storage_socket.py storage_sockets/storage_utils.py storage_sockets/__init__.py queue/managers.py queue/handlers.py queue/base_adapter.py queue/parsl_adapter.py queue/executor_adapter.py queue/fireworks_adapter.py queue/compress.py queue/adapters.py queue/__init__.py cli/qcfractal_server.py cli/qcfractal_manager.py cli/cli_utils.py services/torsiondrive_service.py services/gridoptimization_service.py services/service_util.py services/services.py services/__init__.py procedures/single.py procedures/optimization.py procedures/base.py procedures/procedures_util.py procedures/__init__.py testing.py server.py web_handlers.py postgres_harness.py snowflake.py config.py extras.py port_util.py __init__.py

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@@ -99,6 +99,10 @@
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    base = {"program": program, "method": method, "basis": basis, "driver": driver, "keywords": keywords}
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    # HACK: shortcut these. See issue #688
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    if method.lower() in ["b97-d3bj", "b97m-d3bj", "wb97m-d3bj"]:
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        return [base]
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    if ("-d3" in method.lower()) and ("dftd3" != program.lower()) and ("hessian" != driver.lower()):
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        dftd3keys = {"program": "dftd3", "method": method, "basis": None, "driver": driver, "keywords": None}
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        base["method"] = method.lower().split("-d3")[0]

Learn more Showing 2 files with coverage changes found.

Changes in qcfractal/interface/collections/collection_utils.py
-2
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Changes in qcfractal/testing.py
-2
+2
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Files Coverage
qcfractal 0.02% 88.26%
Project Totals (70 files) 88.26%
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