Add geometry optimization and geomeTRIC plugin

[nabbelbabbel]

Closes #73

Gated behind #500

[github-actions]

📊 Coverage Summary

Component	Coverage
C++ Library	77%
Python Package	89%
Pybind11 Bindings	86%

---

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/geometry_optimization.hpp
                                               2       1    50%   125
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/nuclear_derivative.hpp
                                              48      45    93%   147,211,239
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%   110-111,114,116,347
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
                                               1       1   100%
include/qdk/chemistry/data/hamiltonian_containers/cholesky.hpp
                                               1       1   100%
include/qdk/chemistry/data/hamiltonian_containers/sparse.hpp
                                               1       1   100%
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/nuclear_gradients.hpp
                                               3       1    33%   57-58
include/qdk/chemistry/data/nuclear_hessian.hpp
                                               3       1    33%   51-52
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       96      75    78%   306-307,443,485,620,1002,1011,1026-1027,1031-1033,1037-1038,1040-1042,1044-1045,1134,1138
include/qdk/chemistry/data/stability_result.hpp
                                              38      38   100%
include/qdk/chemistry/data/structure.hpp      11      11   100%
include/qdk/chemistry/data/symmetry/symmetry.hpp
                                              24      24   100%
include/qdk/chemistry/data/symmetry/symmetry_blocked.hpp
                                             185     162    87%   56,189,221-222,224-225,228-231,236-237,239,356,378,383,402,444,463,523,595,631,652
include/qdk/chemistry/data/symmetry/symmetry_blocked_index_set.hpp
                                               8       6    75%   124-125
include/qdk/chemistry/data/symmetry/symmetry_blocked_sparse_map.hpp
                                             102      69    67%   121-124,126,153-154,162-168,217-220,222-223,230-231,240-241,254,256-259,262,264,313,349
include/qdk/chemistry/data/symmetry/symmetry_blocked_tensor.hpp
                                             202     156    77%   163-164,172-174,176-179,221-224,226-227,255,257-260,262,265,291,293-295,297-300,335,337-340,342,365,371,381,390,410,416,422,438,541,858
include/qdk/chemistry/data/tapering.hpp        3       0     0%   46,80-81
include/qdk/chemistry/data/wavefunction.hpp
                                              25      19    76%   609,615,623-625,749
include/qdk/chemistry/data/wavefunction_containers/cas.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/cc.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/mp2.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/sci.hpp
                                               1       1   100%
include/qdk/chemistry/data/wavefunction_containers/sd.hpp
                                               1       1   100%
include/qdk/chemistry/utils/hash.hpp           4       4   100%
include/qdk/chemistry/utils/logger.hpp        41      35    85%   237-238,240,247-248,250
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
                                             227     141    62%   35-36,40-41,45-46,116-118,141-143,145,149-152,154-157,160-161,163-166,171-173,176-178,180-182,184-186,208,210,214,216-219,221-222,226-229,231,233,236-239,241,243,245-246,267-268,297,300,332,337-338,340-343,345-347,349-350,353,357,359-361,403,405,407
src/qdk/chemistry/algorithms/algorithm_defaults.cpp
                                              17      15    88%   49,53
src/qdk/chemistry/algorithms/dynamical_correlation_calculator.cpp
                                               8       8   100%
src/qdk/chemistry/algorithms/geometry_optimization.cpp
                                               1       0     0%   9
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
                                              16      16   100%
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
                                              10      10   100%
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
                                               9       9   100%
src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.cpp
                                             455     405    89%   98,102,420,439,442-443,462,473,476-477,507-508,557-558,564-566,573-574,581-582,616,619-620,635,643,645-647,682-686,768,770,782,788,801,807,869-870,872-873,876,981-982,984-985,988
src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.hpp
                                              12      12   100%
src/qdk/chemistry/algorithms/microsoft/hamiltonian.cpp
                                             250     228    91%   46-47,53-55,62-63,70-71,167-168,185-189,294,296,307,319,381,489
src/qdk/chemistry/algorithms/microsoft/hamiltonian.hpp
                                              11      11   100%
src/qdk/chemistry/algorithms/microsoft/localization/iterative_localizer_base.cpp
                                               5       5   100%
src/qdk/chemistry/algorithms/microsoft/localization/iterative_localizer_base.hpp
                                               8       8   100%
src/qdk/chemistry/algorithms/microsoft/localization/mp2_natural_orbitals.cpp
                                              79      74    93%   44,81,83,105,107
src/qdk/chemistry/algorithms/microsoft/localization/mp2_natural_orbitals.hpp
                                               3       3   100%
src/qdk/chemistry/algorithms/microsoft/localization/pipek_mezey.cpp
                                             171     162    94%   26,34,41,43,47,49,249,332,335
src/qdk/chemistry/algorithms/microsoft/localization/pipek_mezey.hpp
                                               6       6   100%
src/qdk/chemistry/algorithms/microsoft/localization/vvhv.cpp
                                             648     577    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
                                             204     186    91%   33,78,82-83,93-94,97,101-102,150-151,154-155,165-166,169,173-174
src/qdk/chemistry/algorithms/microsoft/mp2.hpp
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf.cpp
                                             306     281    91%   62-63,75-76,91-92,118-119,149-150,158,160,214,261,335,367,372,374,400-402,421,492,513,515
src/qdk/chemistry/algorithms/microsoft/scf.hpp
                                              19      19   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/basis_set.h
                                               9       8    88%   134
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/enums.h
                                              16       0     0%   38-39,48-49,54-59,70-75
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/eri.h
                                              15      12    80%   46-47,49
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/exc.h
                                               3       3   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/moeri.h
                                               3       3   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/molecule.h
                                               1       1   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/eri/eri_multiplexer.h
                                               6       3    50%   126-127,135
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/cache.h
                                              27      26    96%   44
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/class_registry.h
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/gauxc_registry.h
                                               6       5    83%   39
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/gauxc_util.h
                                              21      21   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/int1e.h
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/singleton.h
                                              13      13   100%
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
                                               7       7   100%
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
                                              34      32    94%   29-30
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_df_base.h
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri_multiplexer.cpp
                                              61      43    70%   16-17,26-29,40,46-49,52-55,87-88,91
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
                                             264     249    94%   275,662-663,666-667,677-680,683,1143,1145-1148
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/moeri.cpp
                                              36      34    94%   32-33
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/schwarz.cpp
                                              33      13    39%   80-81,83-88,90-93,95-98,101-102,104,106
src/qdk/chemistry/algorithms/microsoft/scf/src/eri/SNK/snk.cpp
                                              66       0     0%   36,58-60,62-65,67,69-70,72,98,100,102-104,107-110,114-116,119-121,124-127,146,148,150,167-168,170,187,191,193-194,200-201,203,205-207,209,212,214,216-218,221,223,225-227,230,232,234-235,239-240,242-243
src/qdk/chemistry/algorithms/microsoft/scf/src/exc/exc.cpp
                                              16      14    87%   42-43
src/qdk/chemistry/algorithms/microsoft/scf/src/exc/GauXC/gauxc.cpp
                                              34      31    91%   42,54,67
src/qdk/chemistry/algorithms/microsoft/scf/src/exc/GauXC/gauxc_impl.cpp
                                             229     180    78%   79,119,160-161,249-258,260,262-270,373-377,380-381,383-384,398-399,405-409,411,413-417,419-420,426
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      70    86%   73,75-82,140,172
src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_impl.cpp
                                             547     499    91%   73,101,116,122,168-169,185-186,467,471,551,588,607-609,676,757-758,797-800,843-845,859-864,867-870,873,876,878,977-979,1022-1025,1032,1053,1055
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
                                              15       0     0%   189,192-204,208
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/asahf.cpp
                                             286     275    96%   49,51,68-69,101,271,464-465,506,530-531
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
                                              36      36   100%
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
                                              63      62    98%   60
src/qdk/chemistry/algorithms/microsoft/scf/src/scf_algorithm/scf_algorithm.cpp
                                             143     130    90%   63,71-73,75,85-88,175-176,205,264
src/qdk/chemistry/algorithms/microsoft/scf/src/util/gauxc_util.cpp
                                              85      20    23%   26-31,34-43,48-49,52-59,63-66,68,70,72-74,81-88,92-99,106-111,115-118,122-123,134-135
src/qdk/chemistry/algorithms/microsoft/scf/src/util/int1e.cpp
                                             336     275    81%   170,206-209,211,243,288,290-296,298-303,305-311,314-315,326,328-329,569,592,622,818,827,941-942,946-954,956-962,964-967,976
src/qdk/chemistry/algorithms/microsoft/scf/src/util/libint2_util.cpp
                                             181      91    50%   39,42-45,47,49-51,53-54,58-60,64-66,72,74,76-79,81-82,85-91,94-95,97-102,104-107,109-119,125-126,477,483-490,492-495,497,499,503-504,506,560,562,566-569,571-573,576,580-582,584,627
src/qdk/chemistry/algorithms/microsoft/scf/src/util/matrix_exp.cpp
                                              53      53   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/mpi_vars.h
                                               2       2   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi.h
                                              12      12   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/arnoldi/arnoldi_gmres.h
                                             202     168    83%   53-55,176,183,185-188,190-194,196,198,202,205,209,212,217-218,221,223,290,293-294,298,481-482,493,522-523,589
src/qdk/chemistry/algorithms/microsoft/scf/src/util/opt/gmresxx/linalg.h
                                              40      40   100%
src/qdk/chemistry/algorithms/microsoft/scf/src/util/timer.h
                                              29      29   100%
src/qdk/chemistry/algorithms/microsoft/stability.cpp
                                             314     291    92%   192-193,322-324,389,391,413,416-425,429,431,435,437,476
src/qdk/chemistry/algorithms/microsoft/stability.hpp
                                              13      13   100%
src/qdk/chemistry/algorithms/microsoft/utils.cpp
                                             248     171    69%   45-46,52,54,111-112,123-124,126-127,133,135,138-139,141,143-147,150-151,182,184,186,190-191,195,198-205,207-209,211,214-218,220-225,227-229,231,234-235,237,240-245,251,253-255,258-262,387-388,427,429
src/qdk/chemistry/algorithms/nuclear_derivative.cpp
                                             341     271    79%   66,137-139,141-142,144-145,147,149-150,154,156-158,160-161,164-165,168,173,175,192,194,196-198,200-201,204,207-208,218-220,222-223,275-276,287-292,303,305,373,379-380,402,404-411,429,431-432,485,539,542,548,550,563-564,573
src/qdk/chemistry/algorithms/pmc.cpp           8       8   100%
src/qdk/chemistry/algorithms/scf.cpp           7       7   100%
src/qdk/chemistry/algorithms/stability.cpp
                                               6       6   100%
src/qdk/chemistry/data/ansatz.cpp            564     391    69%   26,36,39,46-48,50-51,53,55-56,58-60,62,69,84,99,104-105,107-108,115,120,122,148,150,212,214,285,300,302,307-308,341-345,350,352,362,364,367,369,379,381,384,386,403,405,410,412-413,419,421,426,428-429,447,449,454,456-457,462,464,469,471-472,474-475,477,481-482,484-485,487-488,490-491,493-497,499-500,502,505,508-513,515-516,519-521,523,526,528-529,562,572,582,592,614,621,625,639,643-644,654,664-665,672,681,697-700,703-704,707-709,711-712,714-716,732,740,757-760,795-796,805-806,817,825-826,837,848-849,856,865,882-885,888-889,892-894,896-897,899-901,907-908,919-920,944-947
src/qdk/chemistry/data/basis_set.cpp        1500    1304    86%   31,38,70,91-92,221,225,259-260,276-277,327-328,342,351,365,380,411,439,472,488,519-520,526-527,542-543,558-559,578,581-582,628,631-633,661,664-666,734,778,802,831,862,936-938,941-942,958,976,1009,1031,1061,1101,1118,1127,1145,1162,1174,1185,1275-1276,1330,1344,1357,1371,1386,1393,1403,1405,1412,1426-1427,1560,1617-1618,1632-1634,1636-1637,1643-1646,1655-1656,1822,1886-1887,1900-1901,2001,2009,2021,2057-2061,2063-2065,2068-2072,2105,2119-2123,2126-2135,2137-2140,2142-2146,2148-2150,2153-2156,2160-2161,2163,2165-2169,2172-2173,2177-2181,2185-2187,2193-2196,2198-2200,2203,2205,2207,2227-2228,2237-2238,2246-2248,2255-2256,2276-2277,2279,2296-2298,2363-2364,2366-2371,2377,2455,2485
src/qdk/chemistry/data/configuration.cpp     285     177    62%   67,178,181,183-184,187-188,190-191,194-195,197,201,205-206,215,221,247-249,277-279,282-283,285-294,296,298,300-303,305-306,308,310-311,313-315,318-319,321-322,324,326-327,329-336,338,340,342-345,347-348,352-353,355-359,362-363,365-366,369-370,372-379,381-382,384-392,432-433,443,445
src/qdk/chemistry/data/configuration_set.cpp
                                             328     209    63%   33-34,85-87,90-92,234,247,272-277,287-288,331-333,350-354,356,376-377,400-402,421,425,427,429,431-434,436-437,439,441-442,444-447,450-451,453-455,458-463,465-466,468-478,480,482,484-487,489-490,494-495,497-501,503,506-508,510-514,517-524,526-527,529-540
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       566     374    66%   28,31,33,36-39,41,46,48,52,54-56,71,74-75,80-83,85-88,95,97-99,102-104,107-114,116,124-127,130-132,137,157-159,178-179,187-188,191-192,205-209,225-229,237,239,245,247,269,271-274,286,291,293-294,299-300,305,307-308,321,332,334,338,341,419-432,434,437-438,441-444,446-449,452-455,457-460,464-467,469-472,475-479,481-484,486-489,491-494,497-498,504,518,527-528,546,549-550,582,595,607,620,633,646,653,672,690,697,704,711-713,719,730-731,751-752,768-769,777-778,803-807,838,840-841,906-908
src/qdk/chemistry/data/hamiltonian_containers/canonical_four_center.cpp
                                             283     233    82%   79-80,104,121,141-142,182,188-190,224-225,236,242-245,247,251,254-255,290,298,308,313,319-320,326-327,333-334,336,338-339,341,355-357,421-422,430-431,455,461,468-469,475-476,492-493
src/qdk/chemistry/data/hamiltonian_containers/cholesky.cpp
                                             387     285    73%   62,88-89,113,167-170,172-173,176,178,180-183,186-188,191,193,195-196,199-201,204-205,208-209,212-221,223-224,254,260-262,282-287,296-297,313,335-336,347-348,351-352,366-367,396,417,425,435,440,446-447,453-454,460-461,463,465-466,468,497-499,552-554,564,568-569,578-579,603,609,616-617,623-624,631-633,638-639,647-648
src/qdk/chemistry/data/hamiltonian_containers/sparse.cpp
                                             415     362    87%   35,182-184,235,255-258,272-275,377-379,411,448-454,456,484-492,494,497,500-501,507-510,519-520,525,623,632,648,651-653,655,657
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
                                             256     142    55%   13,15-22,24,26-32,34,36-44,46,48-56,71,73-74,95,98,106-109,111-113,115-116,119-121,124-127,138,141,143-150,153-160,238-240,249-251,253-255,258-260,277-280,282-286,288-289,322-326,328-329,343,346-352
src/qdk/chemistry/data/json_serialization.cpp
                                             177     106    59%   29,38,45-47,57,64-68,70-71,83,90-92,94-98,100,102-103,105,114,120-121,128-129,131,133-134,136-139,141,143-146,148-149,152-153,155,163-164,173,178-179,188-189,196,201,210,220-222,232-236,260-264
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/nuclear_gradients.cpp
                                             148      37    25%   24-25,31,48-53,55,57-60,62-63,65,75,77-81,83-85,87-90,92-94,96-98,100-103,105-109,111,113-116,118-119,122,124-127,137,140-141,148,150-153,155,157-170,172-177,185-188,190-191,193-196,198,200-203,205-208,210,212-213,215-217
src/qdk/chemistry/data/nuclear_hessian.cpp
                                             140      29    20%   24-25,31,36-41,43,45-48,50-51,53,63,65-69,71-73,75-78,80-82,84-86,88-91,93-97,99,101-104,106-107,110,112-115,124,127-128,135,137-140,142-156,158-163,174-177,179-180,182-185,187,189-192,194-197,199,201-202,204-206
src/qdk/chemistry/data/orbitals.cpp         1347    1059    78%   109-110,131,147-148,154-155,159-160,184,186,227-228,248-249,328,335,356,359,361-362,365-369,372-373,377-380,382-383,385,387,389-390,393-396,399,403,405-406,409,411,413-414,417-423,426-427,430-431,433-434,436,438,440-441,444-448,451,454,456-457,531-535,538-539,541-542,544-545,548-549,552,554-555,557-558,560-561,563-564,567-569,572,574-575,577-578,580-581,583-584,587-588,591,593-594,666-667,675-676,713,733,735,745,747,750,752,808,814,819,833,846,852,857,884,894,938-942,980,993,1005,1018,1038,1056,1065,1155-1156,1181-1185,1193-1194,1225-1227,1254-1255,1266-1267,1274-1275,1286-1287,1294-1295,1314,1316-1324,1327-1329,1331-1332,1335-1336,1338-1339,1341,1344,1347,1350-1351,1357,1425,1429,1483-1484,1505-1506,1508-1512,1515,1518,1520,1523,1525,1528,1530-1532,1534-1536,1539-1541,1543-1545,1547-1550,1560,1569-1572,1574-1577,1579-1582,1644-1645,1675-1677,1692-1694,1728-1729,1741-1742,1927-1931,1944-1945,1948,1951-1952,1955-1957,1959,1999,2036,2051-2053,2102-2103,2138-2139,2145-2146,2152-2153,2155-2156,2159-2160,2162-2163,2170,2186-2187
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         1238     616    49%   40-43,68-70,81,85,100-103,128-136,138-142,160-165,168-171,173-177,179-183,185,187-190,192-197,199-203,205-215,219-228,241,245,282,294-297,299-301,304-308,310-311,313-315,317-318,320-321,364-365,368,383,414-415,418-420,422-427,429,431-436,439,459-463,466-467,470,472,478,480,482,486,488,490,494,538-539,541,543,545-546,548-551,555-556,558-560,563-564,568-570,573-575,579,581,584-589,594-598,600-610,612-615,617-621,623-627,630,634-637,641-645,649-652,655-659,661-662,664,666-669,671-673,675-676,678-680,682,684-686,688-692,695-699,701,703-705,707-709,711-715,718-722,724,726-728,731-733,735,738-740,743-744,747-754,756-757,759-760,763-764,766-772,775-781,785,788-789,792-793,796-797,800-801,804-808,810,812,814-815,817-820,822-823,825-826,831,838-841,844,846-849,853-858,862-863,865,870,891,897,900,907,910,918,922,943-944,961-964,973,976,984-985,1001-1006,1008,1010-1011,1054-1057,1059-1061,1073-1074,1086,1088,1233,1237-1240,1242-1243,1246,1248-1250,1252-1255,1257-1261,1266,1268-1271,1274,1276-1277,1283-1284,1287-1292,1294,1298,1300,1303,1310,1314-1316,1322,1326,1329-1330,1335,1337-1339,1343,1388,1395,1413,1464-1466,1496,1502-1505,1527-1528,1563-1564,1566,1595-1597,1616-1621,1647-1649,1651,1653-1654,1657-1659,1661-1663,1669,1690-1697,1700-1703,1759,1787,1802-1804,1810-1818,1820,1823-1826,1828-1837,1839-1848,1851-1858,1860-1862,1865-1875,1877-1882,1884-1886,1888-1894,1896-1898,1900,1902,1904-1908,1910-1914,1916-1918,1920-1921,1923-1930,1932-1941,1943-1945,1947-1949,1965
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/symmetry/symmetry.cpp
                                             373     316    84%   25,77-78,81-83,118-122,124,153,173-174,207-208,227,249-250,302-303,310-313,315,345,365-366,375,377-381,383-384,386,414,436-437,447,449-451,453-454,456-457,470-471,490-491,508-509,528
src/qdk/chemistry/data/symmetry/symmetry_blocked_index_set.cpp
                                             165     118    71%   85,87-91,115-119,121-122,139-140,149,151-155,157-158,160,167,189-192,196-200,202-205,223-224,234,236-239,241-242
src/qdk/chemistry/data/symmetry/symmetry_blocked_tensor.cpp
                                             112     101    90%   89-90,92,96,123,139,146,165,167-168,184
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     1151     987    85%   46,66,175,178,186-188,270,339,467,483,504,509,525,546,563,566,589,592,595-601,631,645,658,660,665,667,689-690,732-736,741-744,753-756,766,780,782-783,797,799,802-803,824-827,829,864,866-867,892,909,1035,1165-1168,1196,1203,1209,1216,1232,1238-1240,1246,1257,1287-1288,1303-1304,1311-1312,1332,1337-1338,1344,1355,1391,1489-1490,1535-1536,1546-1547,1574,1600-1601,1631-1632,1678-1683,1685-1687,1695-1698,1710-1713,1749,1751,1754-1755,1763-1765,1783-1785,1787-1788,1794-1797,1800-1810,1812-1813,1815-1818,1821-1824,1826-1828,1830-1831,1833-1834
src/qdk/chemistry/data/wavefunction_containers/cas.cpp
                                             271     225    83%   93-94,96-99,114,159-160,164,166,170,172,176-177,189-191,197,199-202,205-208,225-226,229-230,335-337,357,373-374,386,397,420-421,491-495
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
                                             604     423    70%   32,36,40-41,45-47,60-62,78,85,110,139,150-151,179-180,228-229,245,315,320,322-324,327-329,332-335,338-343,345-351,353-355,376,439-440,470-471,479,492-494,496,500-502,504,537,546-547,549,555-556,558-559,566,578,587-588,608,625-626,629-630,633,635-641,643-646,648,650,652,654-660,662-665,667,669,671,673-679,681-684,686,690-699,705-714,720-729,736-738,740-741,745,747-748,750-752,756-759,761,927,933,935,966-967,970-971,975,977,1048,1064-1065,1069-1070
src/qdk/chemistry/data/wavefunction_containers/sci.cpp
                                             232     197    84%   95-96,98-101,115,149,151,153-154,164-165,168-169,258-260,280,296-297,309,320,343-344,423-427,430-434
src/qdk/chemistry/data/wavefunction_containers/sd.cpp
                                             387     326    84%   17,42-46,54,56-60,111,113,118,120,136-137,140,143-144,154,156,159-160,198,200,203-204,268,270,273,299,301,304,306,359,361,457,487-488,491,501-502,505,552,561,567,581,589-592,636-637,654-655,673-674,684-685
src/qdk/chemistry/utils/logger.cpp           126     121    96%   207-209,243,292
src/qdk/chemistry/utils/orbital_rotation.cpp
                                              97      58    59%   60-62,141-143,146,150-151,153,155-156,177,179,181,183,186-187,189,193-194,197-200,203,205-206,208,211-214,217,221-222,224,226-227
src/qdk/chemistry/utils/valence_space.cpp
                                              57      54    94%   73,102,106
------------------------------------------------------------------------------
TOTAL                                      25646   19988    77%
------------------------------------------------------------------------------

Python Coverage Details

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/geometric/__init__.py                                                      21      0   100%
src/qdk_chemistry/plugins/geometric/geometry_optimizer.py                                           100     11    89%
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                                                         56      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/phase_estimation_circuit_builder.py                                117      6    95%
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/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                                                                                              6468    723    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:240: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
SKIPPED [1] tests/test_sample_workflow.py:268: Skipping slow test. Set QDK_CHEMISTRY_RUN_SLOW_TESTS=1 to enable.
========== 1876 passed, 5 skipped, 35 warnings in 1327.90s (0:22:07) ===========

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
                                             352      290    82%   32,32,32,32,32,32,32,32,32-33,33,33,33,33,33,33,33,33-34,34,34,34,34,34,34,34,34-35,35,35,35,35,35,35,35,35-36,36,36,36,36,36,36,36,36,139-144,249,249,249,249,249,249,249,249,249,249,249
src/pybind11/algorithms/geometry_optimization.cpp
                                              35       33    94%   91-92
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/nuclear_derivative.cpp
                                              40       26    65%   16,20-21,24-25,29,31,35,38,83,87-88,96-97
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              224      212    94%   62-68,70-71,232-233,235
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            284      275    96%   62,65,67,524,543,746,766,966,987
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/nuclear_gradients.cpp       53       33    62%   20,23,25,27,29-30,32,34-35,37,39-40,43,45-46,49,51-52,82,121
src/pybind11/data/nuclear_hessian.cpp         52       33    63%   20,22,24,26,28-29,31,33-34,36,38-39,42,44-45,48,50-51,79
src/pybind11/data/orbitals.cpp               149      148    99%   978
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
                                             240      240   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/symmetry/symmetry.cpp      127      107    84%   63,77-78,83-84,89-90,95,101,107,133-134,139-140,145-146,151,157,163,202
src/pybind11/data/symmetry/symmetry_blocked_index_set.cpp
                                              51       42    82%   38,63-64,75-76,81-82,95-96
src/pybind11/data/symmetry/symmetry_blocked_sparse_map.cpp
                                              33       20    60%   30-33,35-36,45-48,50-51,62
src/pybind11/data/symmetry/symmetry_blocked_tensor.cpp
                                             282      282   100%
src/pybind11/data/wavefunction.cpp           386      361    93%   39,51,53-54,107,109,203,214,226,238,321-322,325,329,335,530-534,536,1073,1075,1121,1124
src/pybind11/module.cpp                       57       57   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                                       5312     4611    86%
------------------------------------------------------------------------------