Release 0.9.3

GUI:

• Added button for recursive extraction.

Other Changes:

• Now warning will be issued after reading abnormally terminated files.
• Minor corrections in the documentation.

Release 0.9.2

Bug Fixes:

• Fixed __version__ and other metadata attributes broken in 0.9.1.

Full Changelog: https://tesliper.readthedocs.io/en/latest/changelog.html

Release 0.9.1

Bug Fixes:
- Fixed ImportError occurring in Python 3.10.
- Corrected creation of "filanemes" pseudo-genre.
- Corrected len() behavior with Spectra instances.

New Features:
- Added "top-level" temperature setting in both, API and GUI.
- Allowed ignoring of unexpected keyword arguments in Conformers.arrayed().

Other Changes:
- Moved requirements to setup.py file.
- Added tesliper-gui entry point.
- Tesliper.get_averaged_spectrum() now tries to calculate missing spectra.
- Minor supplementation to documentation and READEME.

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.

0.8.2: Bumped up version number.

Important bug fixes:
- Corrected data export when Tesliper's default genres used.
- Corrected error when Tesliper.calculate_spectra called with default values.
- Corrected default filenames generated for spectral data and activities.
- Supplemented genres' full names and other metadata.

0.8.1

This release fixes some bugs, mostly GUI-related:
- corrected handling of invalid start, stop, step parameters combination when calculating spectra;
- fixed incorrect floats' rounding in numeric entries;
- added reaction (trim conformers/redraw spectra) to "Enter" keypress, when editing a numeric entry;
- fixed an error occurring when "show activities" is checked but there are no activities in a plotting range;
- added auto-update of energies-related values after trimming.

Relase 0.8.0

New GUI layout!
A few essential features were added!
A great part of the package was rewritten, many bugs were fixed.
The attached .exe file is a standalone application, no installation is needed.

NEW FEATURES:
- added RMSD-based trimming of conformers with similar geometry
- added auto-scaling and auto-shifting spectra to match a reference
- added support for handling and exporting electronic transitions
- added export to .gjf files
- added serialization of Tesliper class
API:
- renamed Molecules class to Conformers
- significant changes to ...Writer classes
- significant changes to DataArray subclasses
- major code refactoring
- many smaller changes and improvements
GUI:
- new application layout
- added scroll response to numeric fields
- changed available and default colour schemes
- supplemented data export options

Relase 0.7.4

This relase fixes files exporting from GUI, broken in v. 0.7.3

Relase 0.7.3

This version includes a few improvements and fixes, some crucial. A more detailed changelog can be seen below:

• API changes:
  • introduced exceptions.py submodule
  • glassware module turned into package
  • improved mechanism for dealing with inconsistent data sizes
  • added mechanism for trimming conformers with inconsistent data sizes
  • fixed Molecules' trim_incomplete function
  • enhanced Molecules' trim_non_matching_stoichiometry function
  • introduced dict_view classes for iteration through trimmed Molecules
  • improved Molecules indexing mechanism to return in O(1)
  • removed 'cpu_time' from data extracted by gaussian_parser
  • fixed error on parsing ECD calculations from g.09B
• GUI changes:
  • fixed problem with stacked spectra drawing
  • added spectra reversing on demand
  • fixed stacked spectra coloring
  • corrected bars drawing for uv and ecd spectra
  • added option for filtering conformers with inconsistent data sizes
  • splitted un/check into separate buttons
  • fixed checking/unchecking incomplete entries
  • added checking/unchecking inconsistent sizes
  • other minor changes and fixes

Relase 0.7.2

This relase includes some crusial and minor fixes, especially in GUI implementation.