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Change Log

Notable changes are logged here by release. This project uses Semantic Versioning. The changelog format is inspired by keep-a-changelog.

Unreleased

  • Update github URL in docs (@alexsquires)
  • General modernisation and packaging updates (@ajjackson)
    • Drop Python 3.8, add support for 3.11 and 3.12
    • Update packaging: replace setup.py with pyproject.toml
    • Use tox as testing entrypoint, manage multiple Python versions
    • Stop using pkg_resources
    • Replace deprecated numpy.fromstring (of binary str) with numpy.frombuffer

[0.9.2]

  • Fix galore-plot-cs import error (@ajjackson)

[0.9.1]

(galore-plot-cs is broken in this release - use 0.9.2)

  • Deal with matplotlib compatibility issues (@ajjackson)
    • 3.6 deprecation/rename of seaborn-colorblind
    • Use public API to get line colour more robustly
  • Deal with scipy deprecation of polyval (@kavanase)

[0.9.0] - 2023-08-14

  • Minimum Python version has increased to 3.8
  • Allow --xflip to be used with simple 1-d data plots (@ajjackson)
  • BUGFIX: Import type annoations from collection.abc. This is required for Python 3.10, which deprecates the original location. (@Hashan-Peiris)

[0.8.0] - 2023-02-28

  • Minimum Python version has increased to 3.7
  • Orbital-projected plots have gained pretty fill colours; these are controlled by --no-fill, --no-total, --alpha and --legend-cutoff command-line options. (@kavanase)

[0.7.0] - 2021-07-06

  • Continuous integration has been migrated from Travis to Github Actions
  • Minimum Python version has been increased to 3.5.
    • Python 3.4 was not available through Github actions. It is not wise to support a platform we cannot test.
  • BUGFIX: missing import affecting process_pdos

[0.6.2] - 2021-05-24

  • Updated setup.py to add a [vasp] extra; this handles Pymatgen installation which can be tricky on older Python versions.
  • Update the [vasp] extra to handle some compatibility breaks between dependencies and different Python versions.
  • Fix some incorrect values in Al k-alpha XPS cross-sections
  • BUGFIX: Pymatgen CompleteDOS was not correctly accepted by galore.process_pdos()
  • Implement previously ineffective "offset" option in galore.plot.plot_pdos(), add a matching option to galore.plot.plot_tdos()

[0.6.1] - 2018-11-19

  • BUGFIX: PDOS plot was failing for elemental systems

[0.6.0] - 2018-11-02

  • Matplotlib styling is exposed to the user: --style option selects CLI style while Python API does not overrule existing style.
  • The default TDOS line colour is now the first colour from the selected style, which is usually blue. The previous default was a bright red.
  • Pymatgen CompleteDos objects can be processed directly.
  • Dropped Python 2.7 compatability.
  • Fixed PDOS bug introduced with Python3 cleanup

[0.5.1] - 2018-05-03

  • galore-plot-sc can optionally show values in Megabarn/electron

[0.5.0] - 2018-04-22

  • Resample with interpolation by default; use "spikes" only when requested

[0.4.0] - 2018-04-17

  • Import (P)DOS from .gpw files generated with GPAW. This requires GPAW to be available.
  • galore-plot-sc tool for convenient plotting of cross-section data

[0.3.0] - 2018-02-19

  • BUGFIX: Yeh/Lindau weightings for partially-occupied orbitals
  • BUGFIX: Odd behaviour in s orbitals including one transcription error
  • Expanded weighting features: HAXPES data parametrised from Scofield tables
  • Verbose output including cross sections, warnings and data source citations
  • galore-get-sc tool for direct access to cross-section data
  • Change Yeh labels from 'xps', 'ups', 'haxpes' to 'alka', 'he2', 'yeh_haxpes'

[0.2.0] - 2017-09-29

  • Gaussian broadening added. In the CLI, this stacks with Lorentzian broadening. Specified as a FWHM.
  • Text file output
  • Support for PDOS plotting
  • Read vasprun.xml files using Pymatgen
  • XPS simulation tools; x-axis flipping and PDOS contributions weighted by cross-section.
  • Documentation including tutorials, hosted at http://galore.readthedocs.io/en/latest/
  • Fancy formatting of units
  • Support for files from David Karhanek's IR analysis script and the raman-sc program for simulated optical spectra.
  • Source repository made public
  • Python API refactored for cleaner scripts

[0.1.0] - 2016-08-11

Added

  • Initial prototype from random data
  • Convolution algorithm used to apply Lorentzian broadening
  • command-line interface
  • Plotting to screen and file
  • Test framework
  • setuptools-based distribution