Revisions №20198

branch: commits 「№20198」
Commited by: P. Douglas Renfrew
GitHub Pull Request link: 「№6436」
Merge: 「4ca921f6b」← 「043cf5062」 code diff
Scheduled at: 2023-09-12 16:19:49.261133

	linux.clang	linux.gcc	linux.srlz	mac.clang
debug
release
unit

Pull Request №6436 vmullig/fragment_molecular_orbitals←dougrenfrew/bugfixes_for_qmmrl Merge: 4ca921f6b5cdd4b440033f266d61e04cfac31787←043cf50621b23f41a565d08dd845f241bab230c3 Dougrenfrew/bugfixes for qmmrl ---------------- Merge commit message: Merge fragment_molecular_orbitals branch in to here

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Test: gcc-9.gcc.unit

Failed sub-tests (click for more details):
core:NetChargeEnergyTests_packer:test_energy_annealing core:NetChargeEnergyTests_packer_symm:test_energy_annealing_symmetric core:NetChargeEnergyTests_tailfxns:test_constant_tailfxns core:NetChargeEnergyTests_tailfxns:test_linear_tailfxns core:NetChargeEnergyTests_tailfxns:test_quadratic_tailfxns core:ORCAScoringUtilTests:test_parse_orca_system_options core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_geometry_optimization_options_no_prefix core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_geometry_optimization_options_prefix core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_system_options core:RosettaGAMESSPointEnergyCalculationOutputTests:test_energy_calculation_dftb_smd_fmo core:RosettaORCABridgeTests:test_input_file_watermark core:RosettaORCABridgeTests:test_parse_single_point_energy core:RosettaORCABridgeTests:test_read_orca_output core:RosettaORCAGeometryOptimizationCalculationOutputTests:test_test core:RosettaORCAGeometryOptimizationConfigurationTests:test_test core:RosettaORCAInterfaceTests:test_test core:RosettaORCAPointEnergyCalculationConfigurationTests:test_default_ctor core:RosettaORCAPointEnergyCalculationConfigurationTests:test_eq_operator core:RosettaORCAPointEnergyCalculationConfigurationTests:test_generate_orca_input_file_header core:RosettaORCAPointEnergyCalculationConfigurationTests:test_generate_orca_input_file_header_parrallel core:RosettaORCAPointEnergyCalculationConfigurationTests:test_getter_setter_round_trips

Test: linux.clang.unit

Test: m1.clang.python39.unit

Failed sub-tests (click for more details):
core:NetChargeEnergyTests_packer:test_energy_annealing core:NetChargeEnergyTests_packer_symm:test_energy_annealing_symmetric core:NetChargeEnergyTests_tailfxns:test_constant_tailfxns core:NetChargeEnergyTests_tailfxns:test_linear_tailfxns core:NetChargeEnergyTests_tailfxns:test_quadratic_tailfxns core:ORCAScoringUtilTests:test_parse_orca_system_options core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_geometry_optimization_options_no_prefix core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_geometry_optimization_options_prefix core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_system_options core:RosettaGAMESSPointEnergyCalculationOutputTests:test_energy_calculation_dftb_smd_fmo core:RosettaORCABridgeTests:test_input_file_watermark core:RosettaORCABridgeTests:test_orca_parse_output_pcm_energy core:RosettaORCABridgeTests:test_orca_parse_output_scf_energy core:RosettaORCABridgeTests:test_parse_single_point_energy core:RosettaORCABridgeTests:test_read_orca_output core:RosettaORCAGeometryOptimizationCalculationOutputTests:test_test core:RosettaORCAGeometryOptimizationConfigurationTests:test_test core:RosettaORCAInterfaceTests:test_test core:RosettaORCAPointEnergyCalculationConfigurationTests:test_default_ctor core:RosettaORCAPointEnergyCalculationConfigurationTests:test_eq_operator core:RosettaORCAPointEnergyCalculationConfigurationTests:test_generate_orca_input_file_header core:RosettaORCAPointEnergyCalculationConfigurationTests:test_generate_orca_input_file_header_parrallel core:RosettaORCAPointEnergyCalculationConfigurationTests:test_getter_setter_round_trips core:RosettaORCAPointEnergyCalculationOutputTests:test_basic_run core:RosettaORCAPointEnergyCalculationOutputTests:test_basic_run_cpcm

Test: mac.clang.unit

Failed sub-tests (click for more details):
core:NetChargeEnergyTests_packer:test_energy_annealing core:NetChargeEnergyTests_packer_symm:test_energy_annealing_symmetric core:NetChargeEnergyTests_tailfxns:test_constant_tailfxns core:NetChargeEnergyTests_tailfxns:test_linear_tailfxns core:NetChargeEnergyTests_tailfxns:test_quadratic_tailfxns core:ORCAScoringUtilTests:test_parse_orca_system_options core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_geometry_optimization_options_no_prefix core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_geometry_optimization_options_prefix core:ORCAScoringUtilTests:test_xsd_attributes_for_orca_system_options core:RosettaGAMESSPointEnergyCalculationOutputTests:test_energy_calculation_dftb_smd_fmo core:RosettaORCABridgeTests:test_input_file_watermark core:RosettaORCABridgeTests:test_orca_parse_output_pcm_energy core:RosettaORCABridgeTests:test_orca_parse_output_scf_energy core:RosettaORCABridgeTests:test_parse_single_point_energy core:RosettaORCABridgeTests:test_read_orca_output core:RosettaORCAGeometryOptimizationCalculationOutputTests:test_test core:RosettaORCAGeometryOptimizationConfigurationTests:test_test core:RosettaORCAInterfaceTests:test_test core:RosettaORCAPointEnergyCalculationConfigurationTests:test_default_ctor core:RosettaORCAPointEnergyCalculationConfigurationTests:test_eq_operator core:RosettaORCAPointEnergyCalculationConfigurationTests:test_generate_orca_input_file_header core:RosettaORCAPointEnergyCalculationConfigurationTests:test_generate_orca_input_file_header_parrallel core:RosettaORCAPointEnergyCalculationConfigurationTests:test_getter_setter_round_trips core:RosettaORCAPointEnergyCalculationOutputTests:test_basic_run core:RosettaORCAPointEnergyCalculationOutputTests:test_basic_run_cpcm