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Add gdb format molecule reading #291

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Add gdb format molecule reading #291

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98e21e7
add gdb parsing
loriab Jun 11, 2022
03a1380
format and changelog
loriab Jun 11, 2022
a72c726
allow gdb to work through Molecule
loriab Jun 12, 2022
508817f
more gdb and error tests
loriab Jun 13, 2022
829dd44
format
loriab Jun 13, 2022
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@loriab
loriab committed Jun 13, 2022
commit 829dd4477766d262d7a960894db13d1ca64fcabe
12 changes: 7 additions & 5 deletions qcelemental/tests/test_molparse_from_string.py
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Expand Up @@ -1011,12 +1011,14 @@ def test_xyz_gdb_error(string, err):

assert err in str(e.value)


@pytest.mark.parametrize(
"dtype", [
None,
"xyz",
"xyz+",
]
"dtype",
[
None,
"xyz",
"xyz+",
],
)
def test_xyz_fields_error(dtype):

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