tesliper - 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.

Scientific Software - Peer-reviewed - Python
Published by mishioo about 4 years ago

tesliper - 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

Scientific Software - Peer-reviewed - Python
Published by mishioo over 4 years ago

tesliper - 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.

Scientific Software - Peer-reviewed - Python
Published by mishioo over 4 years ago

tesliper - 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 lastreadgeom. - 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.

Scientific Software - Peer-reviewed - Python
Published by mishioo over 4 years ago

tesliper -

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.

Scientific Software - Peer-reviewed - Python
Published by mishioo over 4 years ago

tesliper - 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.

Scientific Software - Peer-reviewed - Python
Published by mishioo over 4 years ago

tesliper - 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

Scientific Software - Peer-reviewed - Python
Published by mishioo over 4 years ago

tesliper - Relase 0.7.4

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

Scientific Software - Peer-reviewed - Python
Published by mishioo over 7 years ago

tesliper - 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' trimnonmatching_stoichiometry function
  • introduced dict_view classes for iteration through trimmed Molecules
  • improved Molecules indexing mechanism to return in O(1)
  • removed 'cputime' from data extracted by gaussianparser
  • 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

Scientific Software - Peer-reviewed - Python
Published by mishioo over 7 years ago

tesliper - Relase 0.7.2

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

Scientific Software - Peer-reviewed - Python
Published by mishioo over 7 years ago

tesliper - Relase 0.7.1

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

Scientific Software - Peer-reviewed - Python
Published by mishioo over 7 years ago