muspinsim -

Release notes

• Added 'resultsfunction' parameter for improving fitting capabilities and included least-squares as a fittingmethod #77 by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/78
• Some sparse matrix usage improvements by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/79
• Removed a limit on a maximum of 4 fitting_variables #77 by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/78
• Fixed an issue preventing fitting of ALC experiments (or any with a magnetic field as the x_axis parameter)
• Fixed an issue preventing fitting from running with mpirun #77 by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/78

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v2.2.1...v2.3.0

- Python
Published by patrick-austin almost 3 years ago

muspinsim - v2.2.1

What's Changed

• Add error for multiple definitions of the same block in input files #71 by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/73
• Add error when using muspinsim-gen and ignoring all symbols by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/72
• Fix using wrong method for Celio's when T->inf or B = 0 and not specifying a number of averages by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/75

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v2.2.0...v2.2.1

- Python
Published by joelvdavies about 3 years ago

muspinsim - v2.2.0

What's Changed

• Add magres file support to muspinsim-gen for obtaining EFG tensors by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/61
• Add a command line option --include_interatomic to muspinsim-gen by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/63
• Additional muspinsim-gen library functionality changes by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/63 and https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/64
• Bug fixes for muspinsim-gen by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/66

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v2.1.0...v2.2.0

- Python
Published by joelvdavies about 3 years ago

muspinsim - v2.1.0

What's Changed

• Add muspinsim-gen tool for generating muspinsim config from a cell structure file #50 by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/52
• Further memory reduction for Celio's method #48 by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/49
• Fix various pylint errors and warnings by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/54
• Update requirements.txt and requirements-dev.txt by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/55
• Add single DOI for versioned software by @patrick-austin in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/47
• Improve celio example by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/46
• Add docs for muspinsim-gen by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/57

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v2.0.2...v2.1.0

- Python
Published by joelvdavies about 3 years ago

muspinsim - v2.0.2

What's Changed

• Fix errors when running with mpirun by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/43

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v2.0.1...v2.0.2

- Python
Published by joelvdavies about 3 years ago

muspinsim - v2.0.1

What's Changed

• Fix missing files from source distribution by @joelvdavies in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/41

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v2.0.0...v2.0.1

- Python
Published by joelvdavies about 3 years ago

muspinsim - v2.0.0

What's Changed

• Reduction in memory usage by @anish-mudaraddi in #12
• Addition of command line arguments for specifying output and log directories by @anish-mudaraddi in #17
• Addition of Celio's method of time evolution offering an increase in performance and a drastic reduction in memory usage (Parallelised by OpenMP) by @joelvdavies in #19 and #23
• Faster time evolution when T->inf or B = 0 (Parallelised by OpenMP) by @joelvdavies in #28
• Addition of intrinsic_field parameter that ignores rotations during rotational averaging by @joelvdavies in #32
• Additions to documentation by @joelvdavies in #20, #21, #33
• Bugfixes by @anish-mudaraddi and @joelvdavies in #14 and #31

New Contributors

• @joelvdavies made their first contribution in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/20
• @patrick-austin made their first contribution in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/36

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v1.2.0...v2.0.0

- Python
Published by joelvdavies about 3 years ago

muspinsim - v1.2.0

What's Changed

• Bump pillow from 9.1.0 to 9.1.1 by @dependabot in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/10
• Improve Muspinsim error handling by @anish-mudaraddi in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/12
• Bump numpy from 1.21.4 to 1.22.0 by @dependabot in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/15
• Testing Improvements by @anish-mudaraddi in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/16

New Contributors

• @dependabot made their first contribution in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/10

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v1.1.0...v1.2.0

- Python
Published by elichad over 3 years ago

muspinsim - v1.1.0

What's Changed

• Make Parsing errors more verbose by @anish-mudaraddi in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/9

New Contributors

• @anish-mudaraddi made their first contribution in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/9

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v1.0.4...v1.1.0

- Python
Published by elichad almost 4 years ago

muspinsim - v1.0.4

What's Changed

• Changing pip install instruction by @leandro-liborio in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/4
• Set up for release v1.0.4 by @elichad in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/6
• Added CITATION.cff
• Releases to PyPI and conda-forge

New Contributors

• @leandro-liborio made their first contribution in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/4
• @elichad made their first contribution in https://github.com/muon-spectroscopy-computational-project/muspinsim/pull/6

Full Changelog: https://github.com/muon-spectroscopy-computational-project/muspinsim/compare/v1.0.2...v1.0.4

- Python
Published by elichad almost 4 years ago