CRENSO and CREST_COMBI in version 1.0.6

• updated crenso for missing part1 setting when running pka lopt calculation

CRENSO and CREST_COMBI in version 1.0.5

• re-added option for extended PES search with GFNFF-xTB + GFN2-xTB
• printout cleanup

CRENSO and CREST_COMBI in version 1.0.4

This release requires CENSO in version > 1.1.1 , because the vapor pressure option is not available in older versions!

vapor pressure option (#6)

• vapor pressure option added (can only be used with COSMO-RS in censo)

How to use crenso for a vapor pressure calculation:
Option: -vp (alpbsolvent_name, no file extension) (dielectric constant) (dcosmors potential file: only the solvent name e.g. thf not thf_25.pot)

The information of the solvent parameters will be written to a file called 'same_solvents.json' which has the same construction as the file
~/.censo_assets/censo_solvents.json. If a user created same_solvents.json file is in the source calculation directory this file will be copied
and used for the following calculation.

{
  "same":{
    "cosmors": ["same", "same"],
    "dcosmors": [null, "thf"],
    "xtb": [null, "thf"],
    "cpcm": [null, null],
    "smd": [null, null],
    "DC": 7.8
  }
}

crenso [level] [parallel_info] [temperature] [property] [property requirements] >> output.crenso 2>&1 &
crenso -l3 -P 4 -O 2 -temperature 298.15 -vp thf 7.8 thf >> output.crenso 2>&1 &

• temperature now changeable from crenso
• general ouput improvements

CRENSO and CREST_COMBI in version 1.0.3

Devel (#5)

* l3 without gESC
* cleanup of crest_combi