GoodVibes v3.1.0

Bug Fixes:

• Fixed issues loading/reading SPC files.
• Issue with --invertifreq default option fixed.
• Better duplicate checking.
• Improved removal of unfinished/failed jobs from further calculation.
• Fix for changing concentration for temperature intervals (thanks @hmayes).
• Fix for checking multiplicities >10 (thanks @arosen93).
• Fixed issue with vibrational scaling factors not being found correctly.
• Windows 10 support for TravisCI
• Issue with --media options working incorrectly with -c option fixed.
• General bug fixes.

What's Changed

• Fix bug in computing values for solvated molecules over a range of temperatures by @hmayes in #27
• Fix reading of multiplicities >= 10 by @arosen93 in #30
• Adding NWChem compatibility by @sibo in #36
• Documentation & Moment of Inertia Parsing by @luchini18 in #40
• create entry_point for goodvibes during installation by @fdroessler in #41
• auto inverts freqs depending on the job type by @Margoju in #42
• Include G4 calculations by @jvalegre in #49
• Replace custom output file parsing with cclib by @berquist in #43

New Contributors

• @hmayes made their first contribution in #27
• @arosen93 made their first contribution in #30
• @sibo made their first contribution in #36
• @fdroessler made their first contribution in #41
• @Margoju made their first contribution in #42
• @jvalegre made their first contribution in #49
• @berquist made their first contribution in #43

Full Changelog: v3.0.0...3.1.0