Galore - 0.9.2

Urgent bug fix; galore-plot-cs is broken in 0.9.1

What's Changed

• Fix import error in galore-plot-cs and bump version again by @ajjackson in https://github.com/SMTG-Bham/galore/pull/56

Full Changelog: https://github.com/SMTG-Bham/galore/compare/0.9.1...0.9.2

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 1 year ago

Galore - Compatibility updates

This update deals with some deprecations/updates in recent versions of Scipy and Matplotlib

What's Changed

• Fix scipy polyval import by @kavanase in https://github.com/SMTG-Bham/galore/pull/51
• Deal with matplotlib 3.6 deprecation/rename of seaborn-colorblind by @ajjackson in https://github.com/SMTG-Bham/galore/pull/53

Full Changelog: https://github.com/SMTG-Bham/galore/compare/0.9.0...0.9.1

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 1 year ago

Galore - 0.9.0 - Mostly just a Python bump

• Drop Python 3.7
• Fix Python 3.10 support (@Hashan-Peiris )
• Implement --xflip option for simple data plots (@ajjackson)

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 2 years ago

Galore - 0.8.0 - pretty PDOS, drop Python <3.7

• 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)

Scientific Software - Peer-reviewed - Python
Published by ajjackson about 3 years ago

Galore - 0.7.0 - Drop Python 3.4

• This project has migrated to Github Actions for automated testing.
• Python 3.4 has been deprecated.
• A bug has been fixed which was causing errors in the main Galore module.

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 4 years ago

Galore - 0.6.3: Bugfix release for Python 3.4

This is the final release of Galore for Python 3.4. We are no longer able to support this platform as we have migrated to Github's testing infrastructure which does not provide a convenient test image for that version.

This is a bugfix release intended only for Python 3.4 users. For Python 3.5 and above, the version history runs 0.6.2 -> 0.7.0.

• BUGFIX: missing import affecting process_pdos

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 4 years ago

Galore - Bug fixes and depency updates

This release doesn't add any features, but fixes some errors and updates the installation setup.

Changelog

• 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
• Pymatgen CompleteDOS was not correctly accepted by galore.process_pdos()
• Implement previously ineffective "offset" option in galore.plot.plotpdos(), add a matching option to galore.plot.plottdos()

Scientific Software - Peer-reviewed - Python
Published by ajjackson almost 5 years ago

Galore - Bugfix: elemental PDOS plots

This fixes a bug encountered when plotting a PDOS for an elemental system

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 7 years ago

Galore - Styling with matplotlib; end Python 2 support

• 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

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 7 years ago

Galore - Minor enhancement: Mb unit option for galore-plot-cs

Scientific Software - Peer-reviewed - Python
Published by ajjackson almost 8 years ago

Galore - DOS interpolation

Resampling is now done by linear interpolation, which is more reasonable for continuous data and means there is not a minimal broadening requirement for a decent DOS output. The previous behaviour is more appropriate for irregularly-spaced data and remains available with the "spikes" option.

Scientific Software - Peer-reviewed - Python
Published by ajjackson almost 8 years ago

Galore - Bump to trigger Zenodo build

• Want to add a citation file...
• which needs some kind of permanent identifier like a DOI...
• but Zenodo needs a new version to be released before it will mint a DOI...
• but the next "thing to do" is add a citation file...
• so this release is identical to 0.4.0

Scientific Software - Peer-reviewed - Python
Published by ajjackson almost 8 years ago

Galore - New features

• GPAW calculations can now be imported if the gpaw python module is available, and (P)DOS plots generated.
• The new command-line tool galore-plot-cs generates plots of photoionization cross-section versus energy for a given set of elements

Scientific Software - Peer-reviewed - Python
Published by ajjackson almost 8 years ago

Galore - Major update including parametrised HAXPES data

Summary:

• 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'

The "weighting" option can now accept floating-point energy values in keV. These will be used to determine cross-sections based on a fit to tabulated data (Scofield, 1973). The form of the fit is an 8th-order polynomial over the logarithms of energy and cross-section. Parameters are stored in an Sqlite database for rapid access.

The galore-get-sc tool allows easy access to this model when not examining a particular energy spectrum.

Scientific Software - Peer-reviewed - Python
Published by ajjackson about 8 years ago

Galore - Core functionality, docs, testing in place

This code is now fairly usable. Projected density of states (PDOS) data can be read from generic files or VASP output, broadened, weighted by photoionization cross-sections and plotted with experimental data for comparison. Summary of changes in CHANGELOG, but the Tutorials section of documentation is a better tour of the features.

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 8 years ago

Galore -

Initial alpha release, still not feature-complete

Added

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

Scientific Software - Peer-reviewed - Python
Published by ajjackson over 9 years ago