v3.3.0

New capabilities:

• define connectivity for molecular mechanic jobs (XTB).
• generate atom-specific strings based on SMARTS rules.
• run jobs in a loop with iteration-dependent alteration of job details.
• modify geometry by stretching bonds.
• print data made available (i.e., exposed) by jobs.
• expression language with decimal formatting of the result.

Enhancements:

• geometry descriptors are now based on atom tuples.
• create work directory upon job execution, not initialization.
• inFile molecular input takes priority over input inherited from previous jobs
• specify type of constrain irrespective on interatomic connectivity
• specify format of input irrespective on extension
• refined documentation.

Full Changelog: v3.2.0...v3.3.0