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CENSO in version 1.1.1

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@fabothch fabothch released this 16 Jul 14:08
· 27 commits to main since this release
d77ced5
improved solvent handling (#15)


    - added solvents dichloroethane and octane to solvents list
    - print clearer warning if solvent is not parameterized for the respective solvent model (and a replacement solvent is employed)
    - improved the automated SI generation (e.g. ALPB information)
    - improved the printout of the available density functionals in the tutorial option crenso -tutorial
    - added an option for the calculation of vapor_pressure in combination with crenso 1.0.4 and COSMO-RS

* vapor pressure calculation possible for COSMO-RS file same_solvents.json contains information on other needed solvent parameters
  e.g.
          {
          "same":{
            "cosmors": ["same", "same"],
            "dcosmors": [null, "thf"],
            "xtb": [null, "thf"],
            "cpcm": [null, null],
            "smd": [null, null],
            "DC": 7.8
          }
        }