grimme-lab/CENSO v2.1.3

CENSO 2.1.3

on GitHub

Medium update for CENSO 2.1. This is a general code clean-up release and compiles bug fixes since 2.1.2.

• removed multitemp support
• removed support for constraints
• removed cefine
• removed retry_failed, since this did not really provide any value
• removed some more settings (if you don't update your config files this shouldn't be an issue since unnecessary key/value pairs are just ignored)
• streamlined CLI and installation with entry points
• improved solvent keyword lookup to yield complete multirelational mapping
• added the nmrplot script (by F. Bohle) for plotting NMR spectra
• changed the c2anmr utility from bash to Python
• many bug fixes, especially some problems with xtb and ORCA
• updates to readme and documentation

This is now the most stable and recommended version of CENSO to use until version 2.2, which will mostly focus on reworking the code infrastructure, as well as streamlining code with more external libraries.