========================================================================================================================== FAILURES ==========================================================================================================================
__________________________________________________________________________________________________________________ test_pubchem_multiout_g ___________________________________________________________________________________________________________________

    @using_web
    def test_pubchem_multiout_g():
        subject = """
        #pubchem: gobbledegook
        #pubchem: c6h12o
        #pubchem: formaldehyde*
        pubchem: tropolone*
    """
    
        with pytest.raises(qcelemental.ChoicesError) as e:
            with xfail_on_pubchem_busy():
                qcelemental.molparse.from_string(subject, return_processed=True)
    
        try:
            with xfail_on_pubchem_busy():
>               qcelemental.molparse.from_string(subject, return_processed=True)

qcelemental/tests/test_molparse_pubchem.py:158: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
qcelemental/molparse/from_string.py:236: in from_string
    molstr, molinit = parse_as_psi4_ish(molstr, unsettled=False)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
qcelemental/molparse/from_string.py:201: in parse_as_psi4_ish
    molstr, processed = _filter_pubchem(molstr)
                        ^^^^^^^^^^^^^^^^^^^^^^^
qcelemental/molparse/from_string.py:357: in _filter_pubchem
    line = re.sub(pubchemre, process_pubchem, line.strip())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
/usr/local/lib/python3.11/re/__init__.py:185: in sub
    return _compile(pattern, flags).sub(repl, string, count)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

matchobj = <re.Match object; span=(0, 19), match='pubchem: tropolone*'>

    def process_pubchem(matchobj):
        pubsearch = matchobj.group("pubsearch")
    
        # search pubchem for the provided string
        try:
            results = pubchem.get_pubchem_results(pubsearch)
        except Exception as e:
            raise ValidationError(e.message)
    
        if pubsearch.endswith("*"):
            pubsearch = pubsearch[:-1]
        if len(results) == 1:
            # There's only 1 result - use it
            xyz = results[0].get_molecule_string()
            processed["name"] = "IUPAC {}".format(results[0].name())
            processed["molecular_charge"] = float(results[0].molecular_charge)
            if "Input Error" in xyz:
                raise ValidationError(xyz)
        else:
            # There are multiple results -- print and exit
            # * formerly, this checked for (then used) any exact match, but now (LAB; Sep 2018), disabling that
            #   since user explicitly added '*' char & "best match" (not available formerly) returned w/o '*'
            msg = "\tPubchemError\n"
            msg += "\tMultiple pubchem results were found. Replace\n\n\t\tpubchem:%s\n\n" % (pubsearch)
            msg += "\twith the Chemical ID number or exact name from one of the following and re-run.\n\n"
            msg += "\t Chemical ID     IUPAC Name\n\n"
            ematches = {}
            for result in results:
                msg += "%s" % (result)
                ematches[result.cid] = result.iupac
>           raise ChoicesError(msg, ematches)
E           qcelemental.exceptions.ChoicesError: ("\tPubchemError\n\tMultiple pubchem results were found. Replace\n\n\t\tpubchem:tropolone\n\n\twith the Chemical ID number or exact name from one of the following and re-run.\n\n\t Chemical ID     IUPAC Name\n\n            10789   2-hydroxycyclohepta-2,4,6-trien-1-one\n           562886   (7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate\n           123928   indium(3+);tris(7-oxocyclohepta-1,3,5-trien-1-olate)\n            16546   2-methoxycyclohepta-2,4,6-trien-1-one\n            20751   4-hydroxycyclohepta-2,4,6-trien-1-one\n           214692   (7-oxocyclohepta-1,3,5-trien-1-yl) acetate\n            11424   2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one\n           594578   2-hydroxy-5-(3-methylbut-2-enyl)-6-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one\n            36590   2-hydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid\n           157625   indium-111(3+);tris(7-oxocyclohepta-1,3,5-trien-1-olate)\n            23450   5-amino-2-hydroxycyclohepta-2,4,6-trien-1-one\n             3611   2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one\n          2808275   2-hydroxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one\n           237837   12-ethyl-6,15-dihydroxy-17,19-dimethoxy-14-(methoxymethyl)-12-azapentacyclo[8.7.2.01,11.03,9.014,18]nonadeca-3,6,8-trien-5-one\n        169447557   2-hydroxy(1,2-13C2)cyclohepta-2,4,6-trien-1-one\n            42068   azanium 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-sulfonate\n         23663429   sodium 7-oxocyclohepta-1,3,5-trien-1-olate\n           254856   (7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate\n         87068883   ethanol;2-hydroxycyclohepta-2,4,6-trien-1-one\n         86744165   2-hydroxycyclohepta-2,4,6-trien-1-one;nickel\n         86744164   cobalt;2-hydroxycyclohepta-2,4,6-trien-1-one\n         86744163   copper;2-hydroxycyclohepta-2,4,6-trien-1-one\n         13764752   4-[(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)methyl]benzonitrile\n         13764751   2-hydroxy-3-[(2-nitrophenyl)methyl]cyclohepta-2,4,6-trien-1-one\n         13609891   2-hydroxy-3-[(4-nitrophenyl)methyl]cyclohepta-2,4,6-trien-1-one\n         10975475   3-hydroxycyclohepta-2,4,6-trien-1-one\n           622296   2-hydroxy-6-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)cyclohepta-2,4,6-trien-1-one\n         13838342   3-[(2,5-dihydroxyphenyl)methyl]-2-hydroxycyclohepta-2,4,6-trien-1-one\n           614931   3-bromo-6-(2-bromoacetyl)-2-hydroxycyclohepta-2,4,6-trien-1-one\n           560055   2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one\n        129699366   2-hydroxycyclohepta-2,4,6-trien-1-one;hydrochloride\n         12557665   3-amino-2-hydroxycyclohepta-2,4,6-trien-1-one\n           571356   N-[2-[benzoyl-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)amino]phenyl]benzamide\n           564118   6-ethyl-2-hydroxy-3-iodo-5-[(4-methylphenyl)diazenyl]cyclohepta-2,4,6-trien-1-one\n           373247   6-chloro-2-hydroxy-3,4-dimethoxycyclohepta-2,4,6-trien-1-one\n           237838   12-ethyl-15-hydroxy-5,17,19-trimethoxy-14-(methoxymethyl)-12-azapentacyclo[8.7.2.01,11.03,9.014,18]nonadeca-3(9),4,7-trien-6-one\n            12773   6-amino-2-hydroxycyclohepta-2,4,6-trien-1-one\n        101190042   4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione\n           901396   tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-dione\n           562438   7-bromo-2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-propan-2-ylcyclohepta-2,4,6-trien-1-one\n           344925   2-hydroxy-5-phenyldiazenylcyclohepta-2,4,6-trien-1-one\n         24202502   N',N'-bis(2-chloroethyl)ethane-1,2-diamine;cobalt(3+);bis(7-oxocyclohepta-1,3,5-trien-1-olate);perchlorate\n           610315   2-hydroxy-6-(2-methoxypropan-2-yl)-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one\n           560235   5-amino-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one\n         15321831   2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one\n         13047638   3,7-bis(bromomethyl)-2-hydroxycyclohepta-2,4,6-trien-1-one\n           741311   2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one\n        101618174   2-hydroxy-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one\n        139088552   2-hydroxy-5-[(2,4,6-tribromophenyl)diazenyl]cyclohepta-2,4,6-trien-1-one\n        101618189   5-chloro-2-hydroxy-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one\n         46913723   2-hydroxy-3,5,7-tris[(4-methylpiperazin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one\n        168341954   4,6-ditert-butyl-2-(4,7-dichloro-8-methylquinolin-2-yl)-3-hydroxy-7-nitrocyclohepta-2,4,6-trien-1-one\n", {10789: '2-hydroxycyclohepta-2,4,6-trien-1-one', 562886: '(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate', 123928: 'indium(3+);tris(7-oxocyclohepta-1,3,5-trien-1-olate)', 16546: '2-methoxycyclohepta-2,4,6-trien-1-one', 20751: '4-hydroxycyclohepta-2,4,6-trien-1-one', 214692: '(7-oxocyclohepta-1,3,5-trien-1-yl) acetate', 11424: '2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one', 594578: '2-hydroxy-5-(3-methylbut-2-enyl)-6-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one', 36590: '2-hydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid', 157625: 'indium-111(3+);tris(7-oxocyclohepta-1,3,5-trien-1-olate)', 23450: '5-amino-2-hydroxycyclohepta-2,4,6-trien-1-one', 3611: '2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one', 2808275: '2-hydroxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one', 237837: '12-ethyl-6,15-dihydroxy-17,19-dimethoxy-14-(methoxymethyl)-12-azapentacyclo[8.7.2.01,11.03,9.014,18]nonadeca-3,6,8-trien-5-one', 169447557: '2-hydroxy(1,2-13C2)cyclohepta-2,4,6-trien-1-one', 42068: 'azanium 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-sulfonate', 23663429: 'sodium 7-oxocyclohepta-1,3,5-trien-1-olate', 254856: '(7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate', 87068883: 'ethanol;2-hydroxycyclohepta-2,4,6-trien-1-one', 86744165: '2-hydroxycyclohepta-2,4,6-trien-1-one;nickel', 86744164: 'cobalt;2-hydroxycyclohepta-2,4,6-trien-1-one', 86744163: 'copper;2-hydroxycyclohepta-2,4,6-trien-1-one', 13764752: '4-[(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)methyl]benzonitrile', 13764751: '2-hydroxy-3-[(2-nitrophenyl)methyl]cyclohepta-2,4,6-trien-1-one', 13609891: '2-hydroxy-3-[(4-nitrophenyl)methyl]cyclohepta-2,4,6-trien-1-one', 10975475: '3-hydroxycyclohepta-2,4,6-trien-1-one', 622296: '2-hydroxy-6-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)cyclohepta-2,4,6-trien-1-one', 13838342: '3-[(2,5-dihydroxyphenyl)methyl]-2-hydroxycyclohepta-2,4,6-trien-1-one', 614931: '3-bromo-6-(2-bromoacetyl)-2-hydroxycyclohepta-2,4,6-trien-1-one', 560055: '2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one', 129699366: '2-hydroxycyclohepta-2,4,6-trien-1-one;hydrochloride', 12557665: '3-amino-2-hydroxycyclohepta-2,4,6-trien-1-one', 571356: 'N-[2-[benzoyl-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)amino]phenyl]benzamide', 564118: '6-ethyl-2-hydroxy-3-iodo-5-[(4-methylphenyl)diazenyl]cyclohepta-2,4,6-trien-1-one', 373247: '6-chloro-2-hydroxy-3,4-dimethoxycyclohepta-2,4,6-trien-1-one', 237838: '12-ethyl-15-hydroxy-5,17,19-trimethoxy-14-(methoxymethyl)-12-azapentacyclo[8.7.2.01,11.03,9.014,18]nonadeca-3(9),4,7-trien-6-one', 12773: '6-amino-2-hydroxycyclohepta-2,4,6-trien-1-one', 101190042: '4-hydroxy-6-methyl-5-methylidenecyclohepta-3,6-diene-1,2-dione', 901396: 'tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-dione', 562438: '7-bromo-2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-propan-2-ylcyclohepta-2,4,6-trien-1-one', 344925: '2-hydroxy-5-phenyldiazenylcyclohepta-2,4,6-trien-1-one', 24202502: "N',N'-bis(2-chloroethyl)ethane-1,2-diamine;cobalt(3+);bis(7-oxocyclohepta-1,3,5-trien-1-olate);perchlorate", 610315: '2-hydroxy-6-(2-methoxypropan-2-yl)-3-(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one', 560235: '5-amino-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one', 15321831: '2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one', 13047638: '3,7-bis(bromomethyl)-2-hydroxycyclohepta-2,4,6-trien-1-one', 741311: '2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one', 101618174: '2-hydroxy-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one', 139088552: '2-hydroxy-5-[(2,4,6-tribromophenyl)diazenyl]cyclohepta-2,4,6-trien-1-one', 101618189: '5-chloro-2-hydroxy-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one', 46913723: '2-hydroxy-3,5,7-tris[(4-methylpiperazin-1-yl)methyl]cyclohepta-2,4,6-trien-1-one', 168341954: '4,6-ditert-butyl-2-(4,7-dichloro-8-methylquinolin-2-yl)-3-hydroxy-7-nitrocyclohepta-2,4,6-trien-1-one'})

qcelemental/molparse/from_string.py:347: ChoicesError

During handling of the above exception, another exception occurred:

    @using_web
    def test_pubchem_multiout_g():
        subject = """
        #pubchem: gobbledegook
        #pubchem: c6h12o
        #pubchem: formaldehyde*
        pubchem: tropolone*
    """
    
        with pytest.raises(qcelemental.ChoicesError) as e:
            with xfail_on_pubchem_busy():
                qcelemental.molparse.from_string(subject, return_processed=True)
    
        try:
            with xfail_on_pubchem_busy():
                qcelemental.molparse.from_string(subject, return_processed=True)
        except qcelemental.ChoicesError as e:
            assert e.choices[10789] == "2-hydroxycyclohepta-2,4,6-trien-1-one"
            # NOTE: 193687 no longer returned by PubChem. Adding a new choice
            # this is a brittle test due to changes on PubChem's end.
            # assert e.choices[193687] == "2-hydroxy-3-iodo-6-propan-2-ylcyclohepta-2,4,6-trien-1-one"
>           assert e.choices[85783535] == "(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) dodecanoate"
                   ^^^^^^^^^^^^^^^^^^^
E           KeyError: 85783535

qcelemental/tests/test_molparse_pubchem.py:164: KeyError
-------------------------------------------------------------------------------------------------------------------- Captured stdout call --------------------------------------------------------------------------------------------------------------------
        Searching PubChem database for tropolone (all matches returned)
        Found 52 result(s)
        Searching PubChem database for tropolone (all matches returned)
        Found 52 result(s)
====================================================================================================================== warnings summary ======================================================================================================================
qcelemental/tests/test_gph_uno_bipartite.py::test_example2[2]
  /usr/local/lib/python3.11/site-packages/scipy/sparse/_index.py:134: SparseEfficiencyWarning: Changing the sparsity structure of a csr_matrix is expensive. lil_matrix is more efficient.
    self._set_arrayXarray_sparse(i, j, x)

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
================================================================================================================== short test summary info ===================================================================================================================
SKIPPED [1] qcelemental/tests/test_molparse_validate_and_fill_chgmult.py:121: Skipped
============================================================================================== 1 failed, 1235 passed, 1 skipped, 2 xpassed, 1 warning in 10.54s ==============================================================================================