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Commits on Dec 19, 2024

• Merge pull request #42 from FrederikLizakJohansen/MPS

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• Making it possible to do calculations on MPS device

  

  Andy Sode Anker

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Commits on Oct 30, 2024

• v1.0.14

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• Merge pull request #40 from FrederikLizakJohansen/sq_to_fq_gr

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• add back doc-strings for iq,sq,fq,gr. iq from _calc_all now includes self-scattering contribution

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• minor changes, profiling refactored version for comparison

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Commits on Oct 18, 2024

• refactored code to include a _initialise_structure function, a compute_iq function etc.. this modulises the code and make it shorter. It also makes it possible to calculate Fq and Gr directly from …

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Commits on Sep 18, 2024

• Update README.md

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• Update README.md

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Commits on Sep 16, 2024

• updated version to v1.0.13

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• Merge pull request #39 from FrederikLizakJohansen/precision

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• added tests for double precision and invalid dtype

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• added dtype to q- and r-tensor, added check to parameter constraints (only float32 and float64 are supported, half-precision too unstable), added dtype to update_parameters

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• added a dtype variable

  

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Commits on Sep 15, 2024

• removed zone identifiers of new unit test .dat files

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• Merge pull request #37 from FrederikLizakJohansen/pymatgen

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• added partials-test and optimal qstep test

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• skipping tests for pymatgen if python<3.10

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• skipping tests for pymatgen if python<3.10

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• fixes for pymatgen implementation, new unit tests, more to be added before release of 1.0.12

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Commits on Sep 13, 2024

• Merge branch 'pymatgen' of github.com:FrederikLizakJohansen/DebyeCalculator into pymatgen

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• minor fixes

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• minor fixes

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• update pyproject

  

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• update pyproject

  

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• update pyproject

  

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• update pyproject

  

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• update pyproject

  

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• Allow pymatgen objects

  

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Commits on Sep 6, 2024

• v1.0.11

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• Deprecated artifact version, temporary solution of not triggering when pulling or pushing. Paper is final.

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• updated

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Commits on Sep 1, 2024

• Saved new PDF of paper

  

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• Merge branch 'main' of github.com:FrederikLizakJohansen/DebyeCalculator into main

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• presentation from EPDIC18, Padua, Italy

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