theochem / iodata

Use of FIXME/XXX/TODO encountered PYL-W0511
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Minor
2 months ago4 months old
TODO: removed density, kin, nucnuc checks
 36    create_generalized_orbitals,
 37)
 38
 39# TODO: removed density, kin, nucnuc checks 40
 41
 42def helper_load_wfn_low(fn_wfn):
261            pf_i = self.binomials[n1][i] * x1 ** (n1 - i)
262            for j in range(i % 2, n2 + 1, 2):
263                m = i + j
264                integ = self.facts[m] / two_at ** (m / 2)  # TODO // 2265                value += pf_i * self.binomials[n2][j] * x2 ** (n2 - j) * integ
266        return value
267
377
378@pytest.mark.parametrize(("filename", "error"), BAD_OUTPUT_FILES)
379def test_bad_qcschema_files(filename, error):
380    # FIXME: these will move381    with (
382        as_file(files("iodata.test.data").joinpath(filename)) as qcschema_input,
383        pytest.raises(error),