Release 0.9.0
Release of the 0.9.0 version.
Created online documentation! Available at https://tesliper.readthedocs.io/
Bug Fixes:
- Fixed error on parsing radical molecules.
- Corrected ArrayProperty ignoring it's .fill_value.
- Fixed infinite recursion error on SpectralData.wavelen access.
- Prevented creation of empty files on the export of empty data arrays.
- Prevented intermediate .xlsx file saving when exporting multiple data genres.
- Corrected trimming abnormally terminated conformers in GUI.
New Features:
- rmsd_sieve and Conformers.trim_rmsd now allow for arbitrary windows.
- Added datawork.geometry.pyramid_windows window strategy function.
- Extended Soxhlet to allow use of arbitrary registered parsers.
- Allowed for automatic instantiation of data arrays for genres that depend on a different genre.
- Introduced optimized_geom genre
- Added export of generic data arrays.
- Added parametrization of GjfWriter.link0 commands.
Other Changes:
- Reviewed and corrected calculation of intensities.
- Improved automatic scaling of spectra.
- Renamed Parser to ParserBase for consistency with other base classes.
- Unified base classes' registering mechanism of their subclasses.
- Cleaned up extraction.gaussian_parser. Changed all data sequences to lists.
- Supplemented type hints.
- Renamed geometry genre to last_read_geom.
- Supplemented Conformers to fully implement OrderedDict interface.
- Added storage and serialization of experimental spectra.
GUI:
- Unified terminology used with the one in code and documentation.