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PwParser: Add support for QE v7.0 #774

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merged 2 commits into from
Jan 28, 2022
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@mbercx mbercx commented Jan 27, 2022

Add the XML schema for Quantum ESPRESSO v7.0, along with a corresponding
test for the parsing.

Because the .xsd filename in the XML output of QE v7.0 is incorrect,
a check is also added in the get_schema_filename function to see if
the user was running QE v7.0. In that case, the correct filename is
returned.

We also use pytest.mark.parametrize to condense all the XML schema
tests into one.

@mbercx mbercx requested a review from sphuber January 27, 2022 16:43
@mbercx mbercx force-pushed the new/759/qe-v7.0 branch 2 times, most recently from 03f541c to 568015c Compare January 27, 2022 16:50
Add the XML schema for Quantum ESPRESSO v7.0, along with a corresponding
test for the parsing.

Because the `.xsd` filename in the XML output of QE v7.0 is incorrect,
a check is also added in the `get_schema_filename` function to see if
the user was running QE v7.0. In that case, the correct filename is
returned.

We also use `pytest.mark.parametrize` to condense all the XML schema
tests into one.
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Thanks @mbercx , all good. Thanks for the refactor of the tests, that's great. Just one minor thing to correct but then this can be merged

'191206',
'200420',
'210716',
'211102',
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Think you may have mistyped this. Shouldn't it be 211101 i.e. with a 1 at the end instead of a two. Also should probably rename the folder of the reference test files.

@mbercx mbercx merged commit f4aec64 into aiidateam:develop Jan 28, 2022
@mbercx mbercx deleted the new/759/qe-v7.0 branch January 28, 2022 11:37
@sphuber sphuber mentioned this pull request Feb 1, 2022
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2 participants