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Version is stored in separate file and sourced in the script
Crest.prepare now read out the version in the same fashion as runxtb.sh also added reading the config file for future use (and at no extra cost)
Added more messaging to crest.prepare and fixed display bug(s). Added configuration option (not documented yet) to customise command for Open Babel (obabel_cmd). Added version displaying o crest.prepare
Adjusted PATH settings for runxtb, i.e. XTBHOME/{python,scripts} will be
added to the environment if they exist.
Minor beautification changes in some routines.
The guides directory contains a tutorial (or explanation) how to create a NMR specrum automatically from a guessed structure. Updated readme with new content (and version).
The walltime switch now accepts suffixes for days, hours, and minutes. The jobname will now be derived from either the coordinate filename, or the program name, and as a fall-back from the directory name. Updated readme to reflect changes. Updated enso guide to reflect these changes. Some minor fixes and rewrites were also implemented.
minor spellchecks and crosslinks for enso guide added example module file for xtb
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m,h, ord