Tesliper

Latest version: v0.9.3

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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.

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

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.

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

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.

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