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Fix LobsterMatrices calculated incorrectly #3407

Merged
merged 19 commits into from
Oct 15, 2023
Merged

Fix LobsterMatrices calculated incorrectly #3407

merged 19 commits into from
Oct 15, 2023

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naik-aakash
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Summary

Major changes:

  • Fix typo of using + instead of intended * to generate complex matrices : Led to incorrect outputs when non-zero imaginary values were there in the input files
  • Added a more robust test to ensure file data is correctly read

naik-aakash and others added 19 commits September 29, 2023 13:50
@naik-aakash
add hamiltonMatrices.lobster parser to lobster.io.outputs
62d3ab7
@pre-commit-ci
pre-commit auto-fixes
936019b
@naik-aakash
fix ruff error
dfa82b3
@naik-aakash
Merge branch 'hamilton_matrices_lobster_io' of github.com:naik-aakash…
973d322 
…/pymatgen into hamilton_matrices_lobster_io

sync remote
@naik-aakash
temp mypy fix
3554c01
@naik-aakash
Merge branch 'materialsproject:master' into hamilton_matrices_lobster_io
6cc9379
@naik-aakash
Merge branch 'materialsproject:master' into hamilton_matrices_lobster_io
6e6c5ba
@naik-aakash
update lobster.io __init__.py : include LobsterMatrices class
abd0478
@naik-aakash
rename class and make it general to work for all matrices files of lo…
a198c1b 
…bster
@naik-aakash
add tests and small test files
cf0f554
@pre-commit-ci
pre-commit auto-fixes
250bd10
@naik-aakash
fix class description docstring
99d1bd3
@janosh
snake_case
f23af46
@janosh
use pytest.approx in TestLobsterMatrices.test_attributes
83bf38e
@janosh
format to reduce white space
ff316bd
@naik-aakash
fix erroneous imaginary part due to typo
3743b8f
@naik-aakash
update LobstrMatrix parser tests > more robust testing
74207db
@naik-aakash
Merge branch 'master' into hamilton_matrices_lobster_io
62a1f6f 
Signed-off-by: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com>
@pre-commit-ci
pre-commit auto-fixes
3b3aede
@naik-aakash naik-aakash changed the title Bug fix : Hamilton matrices lobster io Bug fix : LobsterMatrices lobster io Oct 15, 2023
@janosh janosh added io Input/output functionality fix Bug fix PRs lobster Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) labels Oct 15, 2023
@janosh janosh changed the title Bug fix : LobsterMatrices lobster io Fix LobsterMatrices calculated incorrectly Oct 15, 2023
@janosh janosh merged commit f67d6f3 into materialsproject:master Oct 15, 2023
21 checks passed
@naik-aakash naik-aakash deleted the hamilton_matrices_lobster_io branch January 10, 2024 12:23
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@janosh janosh janosh approved these changes

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fix Bug fix PRs io Input/output functionality lobster Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction)
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@naik-aakash @janosh