v0.6.4
Pre-release
Pre-release
-
Improvements:
-
The
euphonic-dos
,euphonic-dispersion
and
euphonic-intensity-map
command-line tools can now read
files that don't contain eigenvectors, if eigenvectors are
not required for the chosen options. -
A new
--save-json
option is available for command-line tools
which produce plots, this will output the produced spectrum to
a Euphonic .json file. -
There is now the option to use a fast, approximate variable-width broadening method when
adaptively broadening dos:- Added new
adaptive_method
andadaptive_error
arguments forcalculate_dos
which specify which adaptive broadening method to use (reference
orfast
) and an
acceptable error level when using thefast
method. - Fast adaptive broadening can be used in the
euphonic-dos
tool with the
--adaptive-method
and--adaptive-error
arguments.
- Added new
-
-
Changes:
euphonic.cli.force_constants_from_file
andmodes_from_file
have been deprecated in favour ofeuphonic.cli.load_data_from_file
.- Using
Spectrum1D/1DCollection/2D.broaden
on an axis with unequal
bin widths is now deprecated, as broadening is performed via convolution,
which is incorrect in this case. In the future, this will raise a
ValueError
. To broaden anyway,method='convolve'
can be supplied,
which will just emit a warning.