maintenance fixes - Githubissues

crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

https://crest-lab.github.io/crest-docs/

GNU Lesser General Public License v3.0

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maintenance fixes #300

Closed pprcht closed 2 months ago

pprcht commented 2 months ago

add note about OpenMP versions (relating to #285) in README.md
fix I/O issue for multiple g98.out file writes
singlepoint and optimization printout cleanup
atomic charge readout for tblite, gfn0, and gfnff calculators
restore MD restart file selection (restart=<filename> in [dynamics] block)
Fix axis trafo bug causing #296
Address #297 and #294