Change Log¶
Notable changes are logged here by release. This project uses Semantic Versioning. The changelog format is inspired by keep-a-changelog.
[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()
[0.6.0] - 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
[0.4.0] - 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