Tesliper

Latest version: v0.9.3

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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

0.7.4

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

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

0.7.2

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

0.7.1

This is Tesliper 0.7.1 relase. Crusial fixes were made to ensure compatibility with newest relases of used site packages.

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