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Relase 0.7.3

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@mishioo mishioo released this 27 Feb 21:55
· 971 commits to master since this release
0.7.3
a50f3a9

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
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