diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 0a27aad..b0d6624 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -5,8 +5,11 @@ Notable changes are logged here by release. This project uses `Semantic Versioning `__. The changelog format is inspired by `keep-a-changelog `__. -`Unreleased `__ +`Unreleased `__ ------------------------------------------------------------------------- + +`[0.5.0] `__ - 2018-04-22 +----------------------------------------------------------------------------------- - Resample with interpolation by default; use "spikes" only when requested `[0.4.0] `__ - 2018-04-17 diff --git a/docs/source/conf.py b/docs/source/conf.py index c08f9e8..5044a8d 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -60,9 +60,9 @@ # built documents. # # The short X.Y version. -version = '0.3' +version = '0.5' # The full version, including alpha/beta/rc tags. -release = '0.3.0' +release = '0.5.0' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. @@ -173,6 +173,6 @@ def setup(app): # dir menu entry, description, category) texinfo_documents = [ (master_doc, 'Galore', 'Galore Documentation', - author, 'Galore', 'One line description of project.', + author, 'Galore', 'Broadening and weighting for simulated spectra.', 'Miscellaneous'), ] diff --git a/setup.py b/setup.py index 90c447a..2ba2abb 100644 --- a/setup.py +++ b/setup.py @@ -17,16 +17,18 @@ def unit_tests(): setup( name='galore', - version='0.4.1', - description='Broadening of simulated spectra', + version='0.5.0', + description='Broadening and weighting for simulated spectra', long_description=""" - Apply Gaussian and Lorentzian broadening to data from *ab initio* + Apply Gaussian and Lorentzian broadening to data from ab initio calculations. The two main intended applications are - 1. Application of Lorentzian instrumental broadening to simulated + 1. Broadening of electronic density-of-states to simulate photoemission + spectroscopy (PES) data. Orbital contributions may also be weighted to + account for the frequency-dependent photoionisation cross-section. + + 2. Application of Lorentzian instrumental broadening to simulated Raman spectra from DFPT calculations. - 2. Gaussian broadening of electronic density-of-states to simulate XPS - data, followed by Lorentzian instrumental broadening. """, url="https://github.com/SMTG-UCL/galore", author="Scanlon Materials Theory Group",