v0.0.3

Summary

The only user-facing change in this release is that pbqff now prints overtones and combination bands by default. These are printed in a style similar to the original SPECTRO program:

STATE NO.    ENERGY (CM-1)         ABOVE ZPT          VIBRATIONAL STATE
    1           6675.1485              0.0000       NON-DEG (Vs) :    0    0    0    0    0    0    0    0    0
    2           9458.1843           2783.0358       NON-DEG (Vs) :    1    0    0    0    0    0    0    0    0
    3           9438.4242           2763.2757       NON-DEG (Vs) :    0    1    0    0    0    0    0    0    0
    4           8451.5310           1776.3826       NON-DEG (Vs) :    0    0    1    0    0    0    0    0    0
    5           7852.9725           1177.8240       NON-DEG (Vs) :    0    0    0    1    0    0    0    0    0
    6           7716.4126           1041.2641       NON-DEG (Vs) :    0    0    0    0    1    0    0    0    0
    7           7635.1654            960.0169       NON-DEG (Vs) :    0    0    0    0    0    1    0    0    0
    8           7595.7355            920.5870       NON-DEG (Vs) :    0    0    0    0    0    0    1    0    0
    9           7602.4989            927.3504       NON-DEG (Vs) :    0    0    0    0    0    0    0    1    0
   10           7581.2337            906.0852       NON-DEG (Vs) :    0    0    0    0    0    0    0    0    1
   11          12220.3771           5545.2286       NON-DEG (Vs) :    2    0    0    0    0    0    0    0    0
   12          12180.6655           5505.5170       NON-DEG (Vs) :    0    2    0    0    0    0    0    0    0
   13          10248.0778           3572.9293       NON-DEG (Vs) :    0    0    2    0    0    0    0    0    0
   14           9025.9906           2350.8421       NON-DEG (Vs) :    0    0    0    2    0    0    0    0    0
   15           8750.2989           2075.1504       NON-DEG (Vs) :    0    0    0    0    2    0    0    0    0
   16           8593.3929           1918.2444       NON-DEG (Vs) :    0    0    0    0    0    2    0    0    0
   17           8513.7204           1838.5719       NON-DEG (Vs) :    0    0    0    0    0    0    2    0    0
   18           8528.2211           1853.0726       NON-DEG (Vs) :    0    0    0    0    0    0    0    2    0
   19           8488.2358           1813.0873       NON-DEG (Vs) :    0    0    0    0    0    0    0    0    2
   20          12180.8188           5505.6704       NON-DEG (Vs) :    1    1    0    0    0    0    0    0    0
...

All of the fundamental frequencies are printed, followed by the first overtones, and then the two-quantum combination bands, with the trailing columns corresponding to the mode numbers of the involved modes. The last line is the ν₁-ν₂ combination band, for example.

Internally, there were many testing and CI updates to test that the new results are printed in the output and continue to be printed in the future. Several dependencies flagged out-of-date by dependabot were also updated to their newest versions. Finally, all of the nightly features were removed from the dependency graph, so pbqff can be both built and tested on stable Rust 1.82.

What's Changed

• Print full list of vibrational states by @ntBre in #315

Full Changelog: v0.0.2...v0.0.3