QCG demands xtb-IFF, how to install?

[orionarcher]

Hello, I am trying to use QCG to place solvents around a lithium ion. I downloaded the newest versions of xtb and crest directly from conda-forge. In my directory, I have a file li.xyz with a single li ion and a file ec.xyz with ethylene carbonate. I am calling

crest li.xyz -qcg ec.xyz --grow --nsolv 3

and I am getting the following error:

       ==============================================
       |                                            |
       |                 C R E S T                  |
       |                                            |
       |  Conformer-Rotamer Ensemble Sampling Tool  |
       |          based on the GFN methods          |
       |             P.Pracht, S.Grimme             |
       |          Universitaet Bonn, MCTC           |
       ==============================================
       Version 2.12,   Thu 19. Mai 16:32:32 CEST 2022
  Using the xTB program. Compatible with xTB version 6.4.0

   Cite work conducted with this code as

   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
   • S.Grimme, JCTC, 2019, 15, 2847-2862.

   and for works involving QCG as

   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,
     JCTC, 2022, 18 (5), 3174-3189.

   with help from:
   C.Bannwarth, F.Bohle, S.Ehlert, S.Grimme,
   C.Plett, P.Pracht, S.Spicher

   This program is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

 Command line input:
 > crest li.xyz -qcg BN.xyz --grow --nsolv

 Solute-file: li.xyz

 Solvent-file: solvent

  ========================================
  |           ----------------           |
  |                 Q C G                |
  |           ----------------           |
  |        Quantum Cluster Growth        |
  |       University of Bonn, MCTC       |
  ========================================
   S. Grimme, S. Spicher, C. Plett.

   Cite work conducted with this code as

   S. Spicher, C. Plett, P. Pracht, A. Hansen, S. Grimme, JCTC, 2022, 18, 3174-3189.

ERROR STOP No xtb-IFF found. This is currently required for QCG and available at https:/github.com/grimme-lab/xtbiff/releases/tag/v1.1

Error termination. Backtrace:
#0  0x11005386e
#1  0x110054795
#2  0x110056154
#3  0x10f5a2d2d
#4  0x10f5a3338
#5  0x10f6fc31f
#6  0x10f6fc77e

I've downloaded the xtb-IFF at the suggested link but I am not sure how to make xtb aware of it. How can I do so? I was unable to find the appropriate documentation.

Thank you.

[cplett]

Hey, just export the path containing the xtb-IFF program in the .bashrc so that typing "which xtbiff" in the command line results the exact path to the programm.

[orionarcher]

Thanks cplett!