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Commits on Mar 14, 2025

• allow formatted unk files (#101)

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  stepan-tsirkin

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  Stepan Tsirkin

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Commits on Feb 7, 2025

• fix a bug: shiftUC was not applied when writing atomic coords in reference cell (#95)

  MIraola

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Commits on Jan 6, 2025

• Magnetic groups (#91)

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Commits on Dec 6, 2024

• SpaceGroupBare (#94)

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Commits on Oct 20, 2024

• extra parameters for dmn (#90)

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• Time-reversal operation in symm_matrix (#89)

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• Increase logger's level to WARNING in IrrepTables (#88)

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Commits on Oct 2, 2024

• update version to 1.10.1

  MIraola

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• remove tmp output files generated in test_symsep.py

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• just correct typos and some docstrings

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Commits on Aug 28, 2024

• GPAW interface (#84)

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  stepan-tsirkin

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• add hdf5 support - new (#85)

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Commits on Aug 26, 2024

• * new method for symsep - (#82)

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Commits on Jul 26, 2024

• ensure compatibility with spglib < 2.5.0 and > 2.5.0, and update setup.py

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• Compatibility banduppy (#74)

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• Reading and writing of prefix.sym file for quantum espresso (#76)

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Commits on Jul 23, 2024

• Revisiting the structure of the code (#70)

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  MIraola

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  stepan-tsirkin

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Commits on Oct 2, 2023

• Merge pull request #67 from MIraola/testing

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Commits on Sep 29, 2023

• fixed issue in installation of testing environments in Github

  MIraola

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Commits on Sep 28, 2023

• add comparisons for more quantities in tests and compare arrays, floats, bools,... instead of strings when possible

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• force automatic search of refUC in abinit examples and update output files

  MIraola

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• fix typo in keys dumped into output JSON file and update JSON files in examples

  MIraola

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• adjust irrep multiplicity tolerance and update reference output files in examples

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Commits on Sep 25, 2023

• write in JSON file only irreps whose multiplicity > 1e-4

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• rename output files of examples that are used for testing

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Commits on Sep 22, 2023

• write the test for each system in a dedicated file and rename examples and tests

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Commits on Sep 21, 2023

• write only once if cells match

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Commits on Sep 2, 2023

• Release (#66)

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Commits on Aug 31, 2023

• Update email in setup.py

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• made uploadpypi also upload source code (#65)

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Commits on May 2, 2023

• Merge pull request #61 from MIraola/master

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Commits on May 1, 2023

• add comment to remind that tolerance for the comparison of rotational parts is much smaller than for translational parts

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Commits on Apr 26, 2023

• add trans_thresh as input parameter for users

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Commits on Apr 24, 2023

• use only one tolerance to compare translational parts of symmetries

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Commits on Mar 6, 2023

• Merge pull request #58 from stepan-tsirkin/fix_abinit_rec

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  Stepan Tsirkin

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