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Add LobsterMatrices parser to lobster.io.outputs #3361

Merged
merged 15 commits into from
Oct 14, 2023
Merged

Add LobsterMatrices parser to lobster.io.outputs #3361

merged 15 commits into from
Oct 14, 2023

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naik-aakash
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@naik-aakash naik-aakash commented Sep 29, 2023 •
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  1. Add a parser to read matrices written by Lobster like hamiltonMatrices.lobster, coefficientMatrices.lobster to outputs module

Todo

  • Add tests and associated test files

@naik-aakash naik-aakash changed the title [WIP] hamiltonMatrices.lobster parser to lobster.io.outputs [WIP] Add LobsterMatrices parser to lobster.io.outputs Oct 13, 2023
@naik-aakash naik-aakash changed the title [WIP] Add LobsterMatrices parser to lobster.io.outputs Add LobsterMatrices parser to lobster.io.outputs Oct 14, 2023
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Hi @janosh, this PR is ready to be merged. I would be happy to address if any specific changes are desired before merging.

janosh
janosh reviewed Oct 14, 2023
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tests/io/lobster/test_inputs.py Outdated
Comment on lines 2474 to 2478
assert self.hamilton_matrices.average_onsite_energies == {
"Na1_3s": 0.5885535399999997,
"Na1_2p_y": -25.727196460000002,
"Na1_2p_z": -25.727196460000002,
"Na1_2p_x": -25.727196460000002,
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Use pytest.approx when testing dicts containing floats. Otherwise the tests can be brittle and fail unexpectedly on different OS/Python versions.

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Thanks will keep this in mind 😃

@janosh janosh enabled auto-merge (squash) October 14, 2023 14:07
@janosh janosh added enhancement A new feature or improvement to an existing one io Input/output functionality lobster Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) labels Oct 14, 2023
@janosh janosh changed the title Add LobsterMatrices parser to lobster.io.outputs Add LobsterMatrices parser to lobster.io.outputs Oct 14, 2023
@janosh janosh merged commit 6340c4b into materialsproject:master Oct 14, 2023
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enhancement A new feature or improvement to an existing one io Input/output functionality lobster Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction)
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@naik-aakash @janosh