Change Log

v. 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.

v. 0.9.2

Bug Fixes:

  • Fixed __version__ and other metadata attributes broken in 0.9.1.

v. 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.

v. 0.9.0

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 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.

v. 0.8.2

API:

  • 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.

v. 0.8.1

API:

  • Corrected handling of invalid start, stop, step parameters combination when calculating spectra.

GUI:

  • Fixed incorrect floats’ rounding in numeric entries.

  • Added reaction (trim conformers/redraw spectra) to “Enter” key press, 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.

v. 0.8.0

API:

  • added RMSD-based trimming of conformers with similar geometry

  • added auto scaling and shifting spectra to match reference

  • added support for handling and exporting electronic transitions

  • added export to .gjf files

  • added serialization of Tesliper class

  • 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

v. 0.7.4

API:

  • Tesliper’s method ‘average_spectra’ returns reference to dict of averaged spectra

GUI:

  • fixed files export (broken in v. 0.7.3)

v. 0.7.3

API:

  • 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:

  • 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

  • split un/check into separate buttons

  • fixed checking/unchecking incomplete entries

  • added checking/unchecking inconsistent sizes

  • other minor changes and fixes

v. 0.7.2

  • added support for string ‘genres’ parameter in Tesliper.calculate_spectra method

  • added support for .xy spectra files

  • gui: fixed problem with averaged and stacked spectra drawing

  • gui: set “user_home_dir/tesliper/” as default location for tslr_err_log.exe

  • other minor fixes and enhancements

v. 0.7.1

  • fixed crash on spectra drawing when Matplotlib 3 used

  • fixed problem with loading spectra from some txt files

  • added support for loading spectra from csv files

  • other minor fixes

v. 0.7.0

  • graphical user interface redesigned

  • significant changes in code architecture

  • many fixes

v. 0.6.4

  • calculated spectra precision in txt files changed to e-4

  • spectra lines width changed

  • data trimming features corrected

  • spectra plot erasing on session clearing implemented

  • inverting x axis for uv and ecd spectra added

v. 0.6.3

  • fixed export error when not chosen, but all data were exported

  • fixed export error when export occurred after closing popup window

  • fixed export error when energies were not exported to separate txt files

  • entry validation improved

v. 0.6.2

  • solved some problems with corrupted files extraction

  • added warning when files from mixed gaussian runs found

  • fixed RuntimeError on overlapping actions

  • fixed export popup error

  • errors description moved to tslr_err_log.txt

  • fixed ValueError on empty settings in gui_main.current_settings

  • corrected session instantiation from files (unwanted files problem)

  • changed energies precision to .6

  • added Min. Boltzmann factor in GUI

v. 0.6.1

First beta release

v. 0.6.0 and earlier

Early development stages