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grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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CENSO #14

Closed fabothch closed 3 years ago

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 2d744736c704869be4bf4c25b67295464620347f into d2b0abf03d01e95471024dd643072ebdb332aa79 - view on LGTM.com

fixed alerts:

fabothch commented 3 years ago

• printout number of structures in part4/ part5 • fix for pyinstaller created binaries on some suse systems concerning LD_LIBRARY_PATH • new functional handling, which also enables use of different dispersion corrections • updated nmr_ref data (shielding constants) to include the basisS information • improved automated supporting information creation • restart at different temperature possible if other temperatures have been calculated before (get Boltzmann factors at different temperatures) • gbsa_gsolv, alpb_gsolv, smd_gsolv from now on can be used at different temperatures, but they do not have a temperature dependence! • more precise error ouput