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mbercxbastonero
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🧪 Allow setting z_valence in generate_upf_data fixture
The `generate_upf_data` is used to generate a minimal `UpfData` node. Currently it only allows you to determine the element of the pseudo potential. Here we introduce a new `z_valence` input to the fixture for setting the number of valence electrons.
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‎tests/conftest.py‎

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -326,10 +326,11 @@ def _generate_calc_job_node(
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def generate_upf_data():
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"""Return a `UpfData` instance for the given element a file for which should exist in `tests/fixtures/pseudos`."""
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def _generate_upf_data(element):
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"""Return `UpfData` node."""
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from aiida_pseudo.data.pseudo import UpfData
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content = f'<UPF version="2.0.1"><PP_HEADER\nelement="{element}"\nz_valence="4.0"\n/></UPF>\n'
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from aiida_pseudo.data.pseudo import UpfData
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def _generate_upf_data(element: str, z_valence: float = 4.0) -> UpfData:
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"""Return a `UpfData` node."""
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content = f'<UPF version="2.0.1"><PP_HEADER\nelement="{element}"\nz_valence="{z_valence}"\n/></UPF>\n'
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stream = io.BytesIO(content.encode('utf-8'))
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return UpfData(stream, filename=f'{element}.upf')
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