v0.3.0
Pre-release
Pre-release
-
Breaking Changes:
- There has been a major refactor, for see the latest
docs <https://euphonic.readthedocs.io/en/latest>_ for how to use, or
here <https://euphonic.readthedocs.io/en/latest/refactor.html>_ for
refactor details - Python 2 is no longer supported. Supported Python versions are
3.6,
3.7and3.8
- There has been a major refactor, for see the latest
-
New Features:
- Euphonic can now read Phonopy input! See
the docs <https://euphonic.readthedocs.io/en/latest>_
for details.
- Euphonic can now read Phonopy input! See
-
Improvements:
- Added
fall_back_on_pythonboolean keyword argument to
ForceConstants.calculate_qpoint_phonon_modesto control
whether the Python implementation is used as a fallback to the C
extension or not, see
#35 <https://github.com/pace-neutrons/Euphonic/issues/35>_ - Added
--python-onlyoption tosetup.pyto enable install
without the C extension
- Added
-
Bug fixes:
- On reading CASTEP phonon file header information, switch from a fixed
number of lines skipped to a search for a specific line, fixing issue
#23 <https://github.com/pace-neutrons/Euphonic/issues/23>_ - Fix NaN frequencies/eigenvectors for consecutive gamma points, see
#25 <https://github.com/pace-neutrons/Euphonic/issues/25>_ - Fix issue saving plots to file with dispersion.py, see
#27 <https://github.com/pace-neutrons/Euphonic/issues/27>_ - Fix incorrect frequencies at gamma point when using dipole correction
in C,#45 <https://github.com/pace-neutrons/Euphonic/issues/45>_
- On reading CASTEP phonon file header information, switch from a fixed