Docs: Python Structure constructor wrong units

[eimrek]

Currently the Python API docs show that Structure constructor takes coordinates as angstrom (https://microsoft.github.io/qdk-chemistry/api/api_autogen/qdk_chemistry.data.html#qdk_chemistry.data.Structure.__init__) but this is not true.

[Copilot]

Pull request overview

Corrects the Python Structure constructor docstring to reflect that coordinates are in Bohr, not Angstrom, matching the underlying C++ implementation.

Changes:

• Fix unit annotation in Structure.__init__ docstring (Angstrom → Bohr).

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📊 Coverage Summary

Component	Coverage
C++ Library	77%
Python Package	89%
Pybind11 Bindings	87%

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Detailed Coverage Reports

C++ Coverage Details

------------------------------------------------------------------------------
                           GCC Code Coverage Report
Directory: cpp
------------------------------------------------------------------------------
File                                       Lines    Exec  Cover   Missing
------------------------------------------------------------------------------
include/qdk/chemistry/algorithms/active_space.hpp
                                               5       5   100%
include/qdk/chemistry/algorithms/algorithm.hpp
                                              70      55    78%   117,119-121,124,126-128,130-131,219,241,243-244,302
include/qdk/chemistry/algorithms/dynamical_correlation_calculator.hpp
                                               7       6    85%   115
include/qdk/chemistry/algorithms/hamiltonian.hpp
                                               5       5   100%
include/qdk/chemistry/algorithms/localization.hpp
                                               5       5   100%
include/qdk/chemistry/algorithms/mc.hpp       22      22   100%
include/qdk/chemistry/algorithms/mcscf.hpp
                                              13      13   100%
include/qdk/chemistry/algorithms/pmc.hpp       8       6    75%   41,186
include/qdk/chemistry/algorithms/scf.hpp      15      14    93%   23
include/qdk/chemistry/algorithms/stability.hpp
                                               5       4    80%   131
include/qdk/chemistry/data/ansatz.hpp          3       3   100%
include/qdk/chemistry/data/basis_set.hpp      35      30    85%   108-109,112,114,319
include/qdk/chemistry/data/configuration.hpp
                                              32      30    93%   71,119
include/qdk/chemistry/data/configuration_set.hpp
                                               3       2    66%   35
include/qdk/chemistry/data/data_class.hpp
                                               4       4   100%
include/qdk/chemistry/data/element_data.hpp
                                              18      18   100%
include/qdk/chemistry/data/hamiltonian.hpp
                                              12      12   100%
include/qdk/chemistry/data/hamiltonian_containers/canonical_four_center.hpp
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include/qdk/chemistry/data/hamiltonian_containers/cholesky.hpp
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include/qdk/chemistry/data/hamiltonian_containers/sparse.hpp
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include/qdk/chemistry/data/lattice_graph.hpp
                                               3       1    33%   413-414
include/qdk/chemistry/data/majorana_mapping.hpp
                                               6       5    83%   117
include/qdk/chemistry/data/orbitals.hpp        6       6   100%
include/qdk/chemistry/data/pauli_operator.hpp
                                              88      83    94%   1224,1248,1283,1295,1309
include/qdk/chemistry/data/settings.hpp       93      69    74%   76,79,82,305-306,441,483,618,987,996,1011-1012,1016-1018,1022-1023,1025-1027,1029-1030,1119,1123
include/qdk/chemistry/data/stability_result.hpp
                                              38      38   100%
include/qdk/chemistry/data/structure.hpp       8       8   100%
include/qdk/chemistry/data/tapering.hpp        3       0     0%   46,80-81
include/qdk/chemistry/data/wavefunction.hpp
                                              25      19    76%   496,502,510-512,673
include/qdk/chemistry/data/wavefunction_containers/cas.hpp
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include/qdk/chemistry/data/wavefunction_containers/cc.hpp
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include/qdk/chemistry/data/wavefunction_containers/mp2.hpp
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include/qdk/chemistry/data/wavefunction_containers/sci.hpp
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include/qdk/chemistry/data/wavefunction_containers/sd.hpp
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include/qdk/chemistry/utils/hash.hpp           4       4   100%
include/qdk/chemistry/utils/logger.hpp        41      35    85%   223-224,226,233-234,236
include/qdk/chemistry/utils/model_hamiltonians.hpp
                                             128     122    95%   59-60,89-90,137,141
include/qdk/chemistry/utils/string_utils.hpp
                                              11      10    90%   41
src/qdk/chemistry/algorithms/active_space.cpp
                                             232     142    61%   35-36,40-41,45-46,116-118,143-145,147,151-154,156-159,162-163,165-168,173-174,176-179,182-184,187-189,191,194-196,218,220,224,226-229,231-232,236-239,241,243,246-249,251,253,255-256,277-278,307,310,342,347-348,350-353,355-357,359-360,363,367,369-371,413,415,417
src/qdk/chemistry/algorithms/algorithm_defaults.cpp
                                              15       9    60%   41-45,49
src/qdk/chemistry/algorithms/dynamical_correlation_calculator.cpp
                                               8       8   100%
src/qdk/chemistry/algorithms/hamiltonian.cpp
                                              14      14   100%
src/qdk/chemistry/algorithms/localization.cpp
                                              15      15   100%
src/qdk/chemistry/algorithms/mc.cpp           11      11   100%
src/qdk/chemistry/algorithms/microsoft/active_space/autocas_active_space.cpp
                                              80      78    97%   103,133
src/qdk/chemistry/algorithms/microsoft/active_space/autocas_active_space.hpp
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src/qdk/chemistry/algorithms/microsoft/active_space/entropy_active_space.cpp
                                              45      45   100%
src/qdk/chemistry/algorithms/microsoft/active_space/entropy_active_space.hpp
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src/qdk/chemistry/algorithms/microsoft/active_space/occupation_active_space.cpp
                                              60      54    90%   46,48,81,83,101-102
src/qdk/chemistry/algorithms/microsoft/active_space/occupation_active_space.hpp
                                               6       6   100%
src/qdk/chemistry/algorithms/microsoft/active_space/valence_active_space.cpp
                                              75      63    84%   34,36,68-69,76-77,104-105,120-121,124-125
src/qdk/chemistry/algorithms/microsoft/active_space/valence_active_space.hpp
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src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.cpp
                                             453     403    89%   98,102,420,439,442-443,462,473,476-477,507-508,557-558,564-566,573-574,581-582,613,616-617,632,640,642-644,679-683,765,767,779,785,798,804,866-867,869-870,873,978-979,981-982,985
src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.hpp
                                              12      12   100%
src/qdk/chemistry/algorithms/microsoft/hamiltonian.cpp
                                             248     228    91%   46-47,53-55,62-63,164-165,182-186,291,293,304,316,378,486
src/qdk/chemistry/algorithms/microsoft/hamiltonian.hpp
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src/qdk/chemistry/algorithms/microsoft/localization/iterative_localizer_base.cpp
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src/qdk/chemistry/algorithms/microsoft/localization/iterative_localizer_base.hpp
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src/qdk/chemistry/algorithms/microsoft/localization/mp2_natural_orbitals.cpp
                                              79      74    93%   44,81,83,104,106
src/qdk/chemistry/algorithms/microsoft/localization/mp2_natural_orbitals.hpp
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src/qdk/chemistry/algorithms/microsoft/localization/pipek_mezey.cpp
                                             169     160    94%   26,34,41,43,47,49,246,329,332
src/qdk/chemistry/algorithms/microsoft/localization/pipek_mezey.hpp
                                               6       6   100%
src/qdk/chemistry/algorithms/microsoft/localization/vvhv.cpp
                                             646     575    89%   336,338-339,452-453,476,534,695,739,741,746,762-765,768,778-781,784,819-821,827-831,859-862,865,887,889-891,968-972,1018-1022,1040-1043,1047-1050,1052-1054,1057,1131,1194-1196,1267,1286,1289,1293,1295,1300-1301
src/qdk/chemistry/algorithms/microsoft/localization/vvhv.hpp
                                               8       8   100%
src/qdk/chemistry/algorithms/microsoft/macis_asci.cpp
                                              69      66    95%   51,167,169
src/qdk/chemistry/algorithms/microsoft/macis_asci.hpp
                                              75      75   100%
src/qdk/chemistry/algorithms/microsoft/macis_base.cpp
                                              70      56    80%   29-31,91-92,95,99-100,103-105,112-114
src/qdk/chemistry/algorithms/microsoft/macis_base.hpp
                                              99      77    77%   84,86,88,90,92,94,205-207,209,212,214,217-219,221-223,225-227,229
src/qdk/chemistry/algorithms/microsoft/macis_cas.cpp
                                              59      56    94%   48,132,134
src/qdk/chemistry/algorithms/microsoft/macis_cas.hpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/macis_pmc.cpp
                                              78      76    97%   110,149
src/qdk/chemistry/algorithms/microsoft/macis_pmc.hpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/mp2.cpp
                                             202     184    91%   33,78,82-83,93-94,97,101-102,149-150,153-154,164-165,168,172-173
src/qdk/chemistry/algorithms/microsoft/mp2.hpp
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf.cpp
                                             286     263    92%   62-63,75-76,91-92,118-119,149-150,158,160,214,261,332,364,369,371,397-399,418,489
src/qdk/chemistry/algorithms/microsoft/scf.hpp
                                              19      19   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/basis_set.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/enums.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/eri.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/exc.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/moeri.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/molecule.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/eri/eri_multiplexer.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/cache.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/class_registry.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/gauxc_registry.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/gauxc_util.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/int1e.h
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src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/singleton.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/core/basis_set.cpp
                                             361     279    77%   33-34,92-93,97-98,146,150-154,157-161,172,183-184,188,190-191,197-198,201-206,210,212-215,217,219,223,225-226,228-229,231,248,257,265-266,313-314,335,337,342-343,345-346,348,401,406-407,415,436,458,460-461,463-465,478,480,482-485,487,490,493-494,542,544,548-549
src/qdk/chemistry/algorithms/microsoft/scf/src/core/scf.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri.cpp
                                              36      29    80%   58-60,65-66,89-90
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_df_base.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_df_base.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_multiplexer.cpp
                                              61      37    60%   16-17,26-29,40,46-49,52-55,79,81,83-85,87-88,91,93
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/INCORE/incore.cpp
                                              42      29    69%   40,42,44,66,68,70-72,74-75,77-79
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/INCORE/incore_impl.cpp
                                              96      88    91%   44,136,138,235,237,239,287,289
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/INCORE/incore_impl_df.cpp
                                             102      60    58%   86-87,89,203,205,207-214,216-221,224,227-233,236,253,256,263-264,286,291,305-306,309,320-321,323-324,326
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/LIBINT2_DIRECT/libint2_direct.cpp
                                             182     169    92%   268,606,608,610,908,910-913,916,918-920
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/moeri.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/eri/schwarz.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/eri/SNK/snk.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/exc/exc.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/exc/GauXC/gauxc.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/exc/GauXC/gauxc_impl.cpp
                                             229     163    71%   79,119,160-161,249-258,260,262-270,352-353,360-364,366,368-377,380-381,383-384,387-389,396,398-399,405-409,411,413-417,419-420,426
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/cpscf.cpp
                                             234     232    99%   232,237
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/guess.cpp
                                              63      63   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/ks_impl.cpp
                                              81      63    77%   73,75-82,140,155-158,160-161,171-172
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_impl.cpp
                                             547     414    75%   73,101,116,122,168-169,185-186,329-330,339-342,467,471,551,588,607-609,676,715-716,720-721,730-735,745,749-752,754-761,774-778,780-783,785-786,793-794,796-801,803-808,810,818-821,831-832,843-845,859-864,867-870,873,876,878,977-979,982,984,988-989,991-995,997-1000,1002-1003,1007,1009,1011-1019,1022-1025,1028-1030,1032,1034,1053,1055
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_impl.h
                                              21      16    76%   98-100,113,161
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_solver.cpp
                                              82      54    65%   35,37,51,55-59,66,68,90,92-93,101-103,111-113,126-128,131-133,141-143
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/soad.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/asahf.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/diis.cpp
                                             278     259    93%   147,149,158-159,228,234,241,246,268-269,286,486-489,511,520,528,536
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/diis_gdm.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/gdm.cpp
                                             401     366    91%   226,249,272,443-446,449-452,478-482,487,518-522,664,667-673,805,809,899,903,905
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/line_search.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/scf_algorithm.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/gauxc_util.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/int1e.cpp
                                             336     226    67%   206-209,211,243,288,290-296,298-303,305-311,314-315,326,328-329,569,592,622,699,702-703,705,713,755,757-758,762-771,780,782-783,787-796,805,807-808,812-824,826-829,838,941-942,946-954,956-962,964-967,976
src/qdk/chemistry/algorithms/microsoft/scf/src/util/libint2_util.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/matrix_exp.cpp
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/mpi_vars.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi_gmres.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/linalg.h
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src/qdk/chemistry/algorithms/microsoft/scf/src/util/timer.h
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src/qdk/chemistry/algorithms/microsoft/stability.cpp
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src/qdk/chemistry/algorithms/microsoft/stability.hpp
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src/qdk/chemistry/algorithms/microsoft/utils.cpp
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src/qdk/chemistry/algorithms/pmc.cpp           8       8   100%
src/qdk/chemistry/algorithms/scf.cpp           7       7   100%
src/qdk/chemistry/algorithms/stability.cpp
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src/qdk/chemistry/data/ansatz.cpp            553     380    68%   26,36,39,46-48,50-51,53,55-56,58-60,62,69,84,99,104-105,107-108,115,120,122,148,150,207,209,280,295,297,302-303,336-340,345,347,357,359,362,364,374,376,379,381,394,396,401,403-404,410,412,417,419-420,434,436,441,443-444,449,451,456,458-459,461-462,464,468-469,471-472,474-475,477-478,480-484,486-487,489,492,495-500,502-503,506-508,510,513,515-516,549,559,569,579,601,608,612,626,630-631,641,651-652,659,668,684-687,690-691,694-696,698-699,701-703,719,727,744-747,782-783,792-793,804,812-813,824,835-836,843,852,869-872,875-876,879-881,883-884,886-888,894-895,906-907,931-934
src/qdk/chemistry/data/basis_set.cpp        1438    1250    86%   31,38,70,91-92,221,225,259-260,276-277,326-327,341,361,387,402,433,460,493,506-507,513-514,529-530,545-546,565,568-569,615,618-620,648,651-653,719,761,785,814,845,881,914,936,966,1006,1023,1032,1050,1067,1079,1090,1180-1181,1235,1249,1262,1276,1291,1298,1308,1310,1317,1331-1332,1465,1522-1523,1537-1539,1541-1542,1548-1551,1560-1561,1727,1791-1792,1805-1806,1906,1914,1926,1962-1966,1968-1970,1973-1977,2010,2024-2028,2031-2040,2042-2045,2047-2051,2053-2055,2058-2061,2065-2066,2068,2070-2074,2077-2078,2082-2086,2090-2092,2098-2101,2103-2105,2108,2110,2112,2132-2133,2142-2143,2151-2153,2160-2161,2181-2182,2184,2201-2203,2268-2269,2271-2276,2282,2390
src/qdk/chemistry/data/configuration.cpp     279     171    61%   67,167,170,172-173,176-177,179-180,183-184,186,190,194-195,204,210,236-238,266-268,271-272,274-283,285,287,289-292,294-295,297,299-300,302-304,307-308,310-311,313,315-316,318-325,327,329,331-334,336-337,341-342,344-348,351-352,354-355,358-359,361-368,370-371,373-381,421-422,432,434
src/qdk/chemistry/data/configuration_set.cpp
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src/qdk/chemistry/data/filename_utils.hpp
                                              44      26    59%   30-33,35-36,51-53,72-75,77-78,93-95
src/qdk/chemistry/data/hamiltonian.cpp       554     400    72%   41,46-47,68,73-74,82,95,97-99,102-104,108-115,132,140,160-162,194-195,213-217,232-236,241,243,249,251,269,271-274,311,322,324,328,331,409-422,424,427-428,431-434,436-439,442-445,447-450,454-457,459-462,465-469,471-474,476-479,481-484,487-488,494,508,517-518,536,539-540,572,585,597,610,623,636,643,662,680,687,694,701-703,709,720-721,741-742,758-759,767-768,793-797,826,828-829,892-894
src/qdk/chemistry/data/hamiltonian_containers/canonical_four_center.cpp
                                             420     360    85%   38-39,67-68,98,110,128-129,156,163,169-171,204-205,213,276,309,349,353,361,373,385,391-392,423,432,437-438,443-444,462,470,477-484,487-494,514-516,597-598,607-608,634,656,721-722
src/qdk/chemistry/data/hamiltonian_containers/cholesky.cpp
                                             474     303    63%   44-45,72-73,86-90,103,162-165,167-168,172-174,177,179,181-182,185-187,190-191,194-195,198-207,209-210,227,234,240-242,265-270,279-280,328-331,333,335-338,340,364-367,369,371-374,377,382,384-387,389,391-393,396-400,402,404-408,417,432,440,452,468-469,487-488,490,499,504,506,510-511,516-517,519,521,530-531,534-537,543,550-557,560-567,585,588,592-594,642-643,651-652,658-662,673,677-678,687-688,714,736,753,764-766,772-773,779-780,786-787,798,801,805-806
src/qdk/chemistry/data/hamiltonian_containers/sparse.cpp
                                             396     347    87%   89,103,153-155,212,232-235,260-263,364-366,398,435-441,443,471-479,481,484,487-488,494-497,506-507,512,600,609,625
src/qdk/chemistry/data/hdf5_error_handling.hpp
                                              10       3    30%   20-21,23,25-26,28-29
src/qdk/chemistry/data/hdf5_serialization.cpp
                                             240     119    49%   13,15-22,24,26-32,34,36-44,46,48-56,65-67,69-71,73-74,77-79,82-85,95,98,106-109,111-113,115-116,119-121,124-127,138,141,143-150,153-160,238-240,249-251,253-255,258-260,277-280,282-286,288-289,308-310,312-316,318-319
src/qdk/chemistry/data/json_serialization.cpp
                                             177      86    48%   29,38,45-47,57,64-68,70-71,83,90-92,94-98,100,102-103,105,114,120-121,128-129,131,133-134,136-139,141,143-146,148-149,152-153,155,163-164,173,178-179,188-189,196,201,210,212,214,216-217,219-222,225-229,231-236,246-249,252-256,260-264
src/qdk/chemistry/data/lattice_graph.cpp     590     320    54%   39-42,53-56,102,104-105,107-110,112,114-115,117-120,169,196,199,202,245,248,251,306,309,312,359,362,365,445,456,524,612,626,639-640,642-649,651,653,655-658,660-661,663,665-666,669-673,677-680,682-685,687-688,690-691,693-694,696-698,700-702,704,706-707,709-710,713-715,718-721,724-726,728-736,740-742,745-755,757-765,767-768,770-777,779,781,783-786,788-789,793-794,796-800,802-805,807-808,810-811,813-814,816-817,820-821,823-832,834,836-839,841-848,850-851,853-854,856-857,859-864,866-867,869-877,879-881,884-886,888-890,892-895,897-898,900,902-913,915,918-921,923-937,939-940,942-943
src/qdk/chemistry/data/majorana_map_engine.cpp
                                             268     254    94%   95,126-131,137,160,231,532-535
src/qdk/chemistry/data/majorana_mapping.cpp
                                             202      62    30%   39,41,48,51,53-54,84-85,90-94,100-103,113-115,117,119-122,124,131-134,137-140,150-152,155-159,161-163,165-166,168-174,178-183,185-188,190,192-195,197,199,201-207,211-223,225,227-228,230-232,234,236-237,239-242,244-245,247-250,252-255,257-261,263-267,269-273,275-279,281,283-284,286-287,289
src/qdk/chemistry/data/majorana_mapping_factories.cpp
                                             220     147    66%   68,117,147,200-203,206-207,209,211-217,219-220,223-224,226-230,233-235,237-242,247-248,250-254,256-257,259-260,262-266,268-269,271-273,275-276,283,314,317-320,322-323,325,327-330,333-334
src/qdk/chemistry/data/orbitals.cpp         1198     926    77%   106-107,128,144-145,151-152,156-157,178,180,220-221,237,251,292,307,321,363,373,377,400,403,405-406,409-413,416-417,421-424,426-427,429,431,433-434,437-440,443,447,449,453,455,457-458,461-467,470-471,474-475,477-478,480,482,484-485,488-492,495,498,500,563-567,570-571,573-574,576-577,580-581,584,586,589-590,592-593,595-596,599-601,604,606,609-610,612-613,615-616,619-620,623,625,665,667,673,675,679,681,690,758,769,775,780,807,817,861-865,903,916,928,941,961,979,988,1064-1067,1082-1083,1108-1112,1120-1121,1152-1154,1167-1169,1194-1195,1204-1205,1211-1212,1218-1219,1221-1222,1225-1226,1228-1229,1249-1250,1256,1298-1299,1327,1333,1337-1338,1381-1385,1413-1414,1416-1420,1423,1426,1428,1431,1433,1436,1438-1440,1442-1444,1447-1449,1451-1453,1455-1458,1477-1479,1482-1484,1487-1489,1551-1552,1581-1583,1598-1600,1634-1635,1647-1648,1806-1810,1823-1824,1827,1830-1831,1834-1836,1838,1877,1914,1929-1931,1980-1981,2016-2017,2023-2024,2030-2031,2033-2034,2037-2038,2040-2041,2048,2064-2065
src/qdk/chemistry/data/pauli_operator.cpp
                                             792     683    86%   17,19-24,26,28-29,31-52,54,56-58,103,106,130-131,233,245-246,267,440,450,464-466,560,598-600,602-604,620-622,624-626,649,652,764,849,861,863-864,898,903-905,920,925-927,955,981-985,987,989,994,999,1039,1057-1059,1072,1079-1080,1082-1087,1105,1116-1119,1245,1265,1343,1386
src/qdk/chemistry/data/settings.cpp         1236     599    48%   40-43,68-70,81,85,95-101,126-134,136-140,158-163,166-169,171-175,177-181,183,185-188,190-195,197-201,203-213,217-226,239,243,280,292-295,297-299,302-306,308-309,311-313,315-316,318-319,362-363,366,381,412-413,416-418,420-425,427,429-434,437,457-461,464-465,468,470,476,478,480,484,486,488,492,536-537,539,541,543-544,546-549,553-554,556-558,561-562,566-568,571-573,577,579,582-587,592-596,598-608,610-613,615-619,621-625,628,632-635,639-643,647-650,653-657,659-660,662,664-667,669-671,673-674,676-678,680,682-684,686-690,693-697,699,701-703,705-707,709-713,716-720,722,724-726,729-731,733,736-738,741-742,745-752,754-755,757-758,761-762,764-770,773-779,783,786-787,790-791,794-795,798-799,802-806,808,810,812-813,815-818,820-821,823-824,826-829,831-832,834,836-839,842,844-847,851-856,860-861,863,865-868,872,875-876,889,895,898,905,908,916,920,941-942,959-962,971,974,982-983,999-1004,1006,1008-1009,1052-1055,1057-1059,1071-1072,1084,1086,1231,1235-1238,1240-1241,1244,1246-1248,1250-1253,1255-1259,1264,1266-1269,1272,1274-1275,1281-1282,1285-1290,1292,1296,1298,1301,1308,1312-1314,1320,1324,1327-1328,1333,1335-1337,1341,1386,1393,1411,1462-1464,1494,1500-1503,1525-1526,1561-1562,1564,1593-1595,1614-1619,1645-1647,1649,1651-1652,1655-1657,1659-1661,1667,1688-1695,1698-1701,1757,1785,1800-1802,1808-1816,1818,1821-1824,1826-1835,1837-1846,1849-1856,1858-1860,1863-1873,1875-1880,1882-1884,1886-1892,1894-1896,1898,1900,1902-1906,1908-1912,1914-1916,1918-1919,1921-1928,1930-1939,1941-1943,1945-1947,1963
src/qdk/chemistry/data/stability_result.cpp
                                             317     292    92%   25,32,42,176,213,218,271,281,299,315,344,346,350,356,379,419,421,425,451,458,503-507
src/qdk/chemistry/data/structure.cpp         761     703    92%   86,101,115-116,127,140,159,176-177,204,245-246,295,479,492,512,530,649,665,802,816,964-966,974-975,985,995-996,1018-1019,1027,1055-1057,1063,1076,1122-1123,1126,1132-1135,1138-1147,1151-1153,1156
src/qdk/chemistry/data/tapering.cpp          126       0     0%   20-26,29-32,35-38,41,43,45-46,48-49,51-54,56-59,62-63,65-66,69,71,74-79,81,83-84,87-91,93,95-97,99-101,104-107,109-110,112,114-116,118-121,123-129,131-134,136-139,141-149,151-156,158-160,162-166,168,170-173,175,177-180,182,184,186,188-189,191-192,194
src/qdk/chemistry/data/wavefunction.cpp     1319    1137    86%   45,65,175,178,186-188,269-270,286,307-310,312-315,318,336-341,344,386,417,454,467,488,493,509-510,531,548,551,574,577,580-589,620-626,628-630,732-741,838-842,937-939,984,998,1011,1013,1018,1020,1042-1043,1102,1104-1105,1119,1121,1124-1125,1146-1149,1151,1186,1188-1189,1214,1231,1357,1456-1459,1487,1494,1500,1507,1523,1529-1531,1537,1548,1578-1579,1594-1595,1602-1603,1623,1628-1629,1635,1646,1682,1792-1793,1803-1804,1831,1857-1858,1888-1889,1961,1963,1966-1967,1975-1977,1995-1997,1999-2000,2006-2009,2012-2022,2024-2025,2027-2030,2033-2036,2038-2040,2042-2043,2045-2046
src/qdk/chemistry/data/wavefunction_containers/cas.cpp
                                             252     199    79%   76-77,79-82,84-85,87-88,90,92-93,95-96,98-99,101,116,161-162,166,168,172,174,178-179,191-193,199,201-204,207-210,227-228,231-232,337-339,359,377-378,387,398,421-422
src/qdk/chemistry/data/wavefunction_containers/cc.cpp
                                             878     525    59%   48,52,57,59,62,66,71-72,74-77,79,87-88,122-127,153-160,169-175,203-204,206-220,222-224,226-228,231,233-234,250,258-259,261,267,277,287,299,319,324,326-328,331-334,337,339-340,343,345-349,351-352,354-355,358-359,381-383,385-387,389-391,393-395,397-399,425,432,463-466,528-529,595-596,599,601,603,606-607,609-610,612,615,617-620,622-624,627-628,630,633,637,639-640,643,687,696-697,699,705-706,708-709,716,728,737-738,747-748,754,790,800,810,820,830,841,940-950,952-956,969-979,981,983-985,1058-1069,1071-1083,1085-1091,1093-1100,1115-1126,1128-1140,1142-1148,1150-1156,1171-1181,1183-1195,1197-1200,1202,1204-1207,1223-1232,1234-1246,1248-1251,1253-1257,1322-1324,1326-1327,1330,1332-1333,1335,1337-1338,1342-1344
src/qdk/chemistry/data/wavefunction_containers/mp2.cpp
                                             626     433    69%   32,36,40-41,45-47,60-62,78,85,110,139,150-151,178-179,227-228,243,313,318,320-322,325-327,330-333,336-341,343-349,351-353,374,437-438,468-469,477,490-492,494,498-500,502,535,544-545,547,553-554,556-557,564,576,585-586,606,623-624,627-628,631,633-639,641-644,646,648,650,652-658,660-663,665,667,669,671-677,679-682,684,688-697,703-712,718-727,734-736,738-739,743,745-746,748-750,754-757,759,925,931,933,964-965,968-969,973,975,1006,1023,1057,1081,1083,1088,1092-1102
src/qdk/chemistry/data/wavefunction_containers/sci.cpp
                                             213     176    82%   78-79,81-84,86-87,89-90,92,94-95,97-98,100-101,103,117,151,153,155-156,166-167,170-171,260-262,282,300-301,310,321,344-345
src/qdk/chemistry/data/wavefunction_containers/sd.cpp
                                             399     336    84%   17,42-46,54,56-60,111,113,118,120,136-137,140,143-144,156,158,161-162,200,202,205-206,275,277,280-282,309,311,314,316,369,371,467,497-498,501,511-512,515,562,571,577,591,599-602,646-647,664-665,683-684,694-695
src/qdk/chemistry/utils/logger.cpp           120     115    95%   201-203,237,281
src/qdk/chemistry/utils/orbital_rotation.cpp
                                              93      56    60%   60-62,140-142,145,149-150,152,154-155,176,178,180,182,185-186,188,192-193,196-197,200,202-203,205,208-211,214,218-219,221,223-224
src/qdk/chemistry/utils/valence_space.cpp
                                              57      54    94%   73,102,106
------------------------------------------------------------------------------
TOTAL                                      23771   18364    77%
------------------------------------------------------------------------------

Python Coverage Details

src/qdk_chemistry/data/unitary_representation/containers/__init__.py                                  0      0   100%
src/qdk_chemistry/data/unitary_representation/containers/base.py                                     28      0   100%
src/qdk_chemistry/data/unitary_representation/containers/pauli_product_formula.py                   107      5    95%
src/qdk_chemistry/definitions.py                                                                      8      0   100%
src/qdk_chemistry/plugins/__init__.py                                                                 0      0   100%
src/qdk_chemistry/plugins/networkx/__init__.py                                                       19      0   100%
src/qdk_chemistry/plugins/networkx/term_grouper.py                                                   36      1    97%
src/qdk_chemistry/plugins/openfermion/__init__.py                                                    19      0   100%
src/qdk_chemistry/plugins/openfermion/conversion.py                                                  78      0   100%
src/qdk_chemistry/plugins/openfermion/qubit_mapper.py                                                49      0   100%
src/qdk_chemistry/plugins/pyscf/__init__.py                                                          18      0   100%
src/qdk_chemistry/plugins/pyscf/active_space_avas.py                                                 80      7    91%
src/qdk_chemistry/plugins/pyscf/conversion.py                                                       264     16    94%
src/qdk_chemistry/plugins/pyscf/coupled_cluster.py                                                  101     27    73%
src/qdk_chemistry/plugins/pyscf/localization.py                                                      72      8    89%
src/qdk_chemistry/plugins/pyscf/mcscf.py                                                            125     15    88%
src/qdk_chemistry/plugins/pyscf/scf_solver.py                                                       102      5    95%
src/qdk_chemistry/plugins/pyscf/stability.py                                                        154      2    99%
src/qdk_chemistry/plugins/qiskit/__init__.py                                                         55      0   100%
src/qdk_chemistry/plugins/qiskit/_interop/__init__.py                                                 0      0   100%
src/qdk_chemistry/plugins/qiskit/_interop/circuit.py                                                130      0   100%
src/qdk_chemistry/plugins/qiskit/_interop/noise_model.py                                             26      4    85%
src/qdk_chemistry/plugins/qiskit/_interop/qir.py                                                     87     23    74%
src/qdk_chemistry/plugins/qiskit/_interop/transpiler.py                                             194     11    94%
src/qdk_chemistry/plugins/qiskit/circuit_executor.py                                                 77     10    87%
src/qdk_chemistry/plugins/qiskit/conversion.py                                                       31      0   100%
src/qdk_chemistry/plugins/qiskit/qubit_mapper.py                                                     40      0   100%
src/qdk_chemistry/plugins/qiskit/regular_isometry.py                                                 40      0   100%
src/qdk_chemistry/plugins/qiskit/standard_phase_estimation.py                                        67      4    94%
src/qdk_chemistry/utils/__init__.py                                                                   4      0   100%
src/qdk_chemistry/utils/cubegen.py                                                                   54     54     0%
src/qdk_chemistry/utils/enum.py                                                                      23     10    57%
src/qdk_chemistry/utils/model_hamiltonians.py                                                        95     10    89%
src/qdk_chemistry/utils/pauli_commutation.py                                                        115      3    97%
src/qdk_chemistry/utils/pauli_matrix.py                                                              74      0   100%
src/qdk_chemistry/utils/phase.py                                                                     39      1    97%
src/qdk_chemistry/utils/qsharp/__init__.py                                                           17      0   100%
src/qdk_chemistry/utils/telemetry.py                                                                142     87    39%
src/qdk_chemistry/utils/telemetry_events.py                                                          59     48    19%
src/qdk_chemistry/utils/wavefunction.py                                                              57     57     0%
---------------------------------------------------------------------------------------------------------------------
TOTAL                                                                                              6148    702    89%
Coverage HTML written to dir ../coverage-reports/python_coverage_html
Coverage XML written to file ../coverage-reports/python_coverage.xml
=========================== short test summary info ============================
SKIPPED [2] tests/test_docs_examples.py:195: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
SKIPPED [1] tests/test_docs_examples.py:195: release_notes example requires v1.1.x (installed: 2.0.0+local)
SKIPPED [1] tests/test_sample_workflow.py:238: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
SKIPPED [1] tests/test_sample_workflow.py:262: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
========== 1767 passed, 5 skipped, 31 warnings in 1147.48s (0:19:07) ===========

Pybind11 Coverage Details

------------------------------------------------------------------------------
                           GCC Code Coverage Report
Directory: .
------------------------------------------------------------------------------
File                                       Lines     Exec  Cover   Missing
------------------------------------------------------------------------------
src/pybind11/algorithms/active_space.cpp      38       38   100%
src/pybind11/algorithms/davidson_solver.cpp
                                              35       34    97%   28
src/pybind11/algorithms/dynamical_correlation_calculator.cpp
                                              31       31   100%
src/pybind11/algorithms/factory_bindings.hpp
                                             288      239    83%   32,32,32,32,32,32,32,32-33,33,33,33,33,33,33,33-34,34,34,34,34,34,34,34-35,35,35,35,35,35,35,35-36,36,36,36,36,36,36,36,249,249,249,249,249,249,249,249,249
src/pybind11/algorithms/hamiltonian.cpp       36       36   100%
src/pybind11/algorithms/localizer.cpp         38       38   100%
src/pybind11/algorithms/mc.cpp                37       37   100%
src/pybind11/algorithms/mcscf.cpp             34       34   100%
src/pybind11/algorithms/pmc.cpp               36       35    97%   178
src/pybind11/algorithms/scf.cpp               35       35   100%
src/pybind11/algorithms/stability.cpp         34       34   100%
src/pybind11/algorithms/syev_solver.cpp       19       18    94%   43
src/pybind11/constants.cpp                    89       89   100%
src/pybind11/data/ansatz.cpp                  69       69   100%
src/pybind11/data/basis_set.cpp              204      204   100%
src/pybind11/data/configuration.cpp           30       29    96%   200
src/pybind11/data/configuration_set.cpp       84       84   100%
src/pybind11/data/data_class.cpp             109       27    24%   19-20,23-24,27,29,32,34-37,39-44,46,48-49,52,54,57-59,64,67,71-72,75,78-79,81-82,90,92,94-96,98,101,104-105,107,110,113-115,117-120,124,126,128-129,131,133,135-137,139,141,143-145,150-151,153,156-157,159,162-163,165,168-169,171,174,176,178,249
src/pybind11/data/element_data.cpp           123      123   100%
src/pybind11/data/hamiltonian.cpp            247      238    96%   62,65,67,458,477,650,670,855,876
src/pybind11/data/lattice_graph.cpp          122       96    78%   20,23,25,27,29-30,51,53-54,66-69,71-72,249,476-478,482,501,512,615,617,619,621
src/pybind11/data/majorana_mapping.cpp       217      181    83%   50-53,99-101,106-107,120-121,123,160-166,191-193,195-198,269-271,276-277,283-285,290-291
src/pybind11/data/orbitals.cpp               138      137    99%   940
src/pybind11/data/path_utils.hpp              19       11    57%   37,39,42-47
src/pybind11/data/pauli_operator.cpp         278      233    83%   154,265,330,406,411,417,423,435,475,481,513,519,525,537,577,612,644,649,663,667,675,712-713,716-721,723-726,752-753,755-760,762-765
src/pybind11/data/property_binding_helpers.hpp
                                             312      312   100%
src/pybind11/data/serialization.cpp            5        5   100%
src/pybind11/data/settings.cpp               840      575    68%   40-41,57-58,110-111,117-118,123-124,129,131,136,138,164-168,177-179,182-185,190-194,198-200,210-213,217-221,230-233,237-242,246-249,259-262,266-270,273-277,281-291,293-311,313-327,333,335,337-338,342,345-347,381,383,400,450,452-453,536,544-546,548,552,571-577,633-636,643-649,651,654,656,658-661,668,670,713,784,1444,1452,1458,1461,1580,1614,1692,1755,1780,1805,1831,1895,1983-1984,1986-1990,2024-2028,2030-2035,2086,2140,2166-2167,2169,2172-2175,2201,2243-2244,2246-2247,2278-2279,2281,2284-2287,2314-2316,2337-2339,2341-2342,2361-2367,2387-2389,2391-2392,2414-2418,2420-2425,2456-2457,2475-2481,2503-2504,2522-2528
src/pybind11/data/stability_result.cpp       112      112   100%
src/pybind11/data/structure.cpp              199      184    92%   69,72,75-78,82-84,87,90-91,969,977,999
src/pybind11/data/wavefunction.cpp           365      347    95%   39,98,100,264-265,268,272,278,473-477,479,1016,1018,1064,1067
src/pybind11/module.cpp                       47       47   100%
src/pybind11/qdk_scf_config.cpp               12       12   100%
src/pybind11/utils/logger.cpp                191      177    92%   27,54,68-69,92,97-99,105-106,262-263,476,480
src/pybind11/utils/model_hamiltonians.cpp
                                              62       62   100%
src/pybind11/utils/orbital_rotation.cpp        7        7   100%
src/pybind11/utils/valence_space.cpp           6        6   100%
------------------------------------------------------------------------------
TOTAL                                       4548     3976    87%
------------------------------------------------------------------------------