Errors with fast_sigma recipes

[juliette1996]

I'm trying to run the fast_sigma recipe according to the small example provided in the documentation: https://cat.readthedocs.io/en/latest/12_11_recipes.html

In [1]: import os In [2]: import pandas as pd In [3]: from nanoCAT.recipes import run_fast_sigma In [4]: smiles_list = ["CO[H]", "CCO[H]", "CCCO[H]"] In [5]: solvent_dict = {"octadecene": "./1-Octadecene.coskf", "dioctylether": "./Di-n-octyl_ether.coskf"} In [6]: output_dir: str = "." In [7]: ams_dir: str = "C:\SCMTMP" In [8]: run_fast_sigma(smiles_list, solvent_dict, output_dir=output_dir, ams_dir=ams_dir)

However the associated plamsjobs systematically fail and I only get NaN in the pandas dataframe.

Here is the plamsjob.err :

ERROR: COSMO input file does not existC:\SCMTMP\fc8842c641d9150647f928e6c294ce26dd51ecae5ba30b114a78ddedcd398815.compkf                                                                               
ERROR DETECTED

and the plamsjob.in :

RSParameters
  HB_HNOF
  HB_TEMP
  FAST
  COMBI2005
  Eta -9.65
  Lambda 0.13
  aeff 6.94
  aprime 1510.0
  chb 8850.0
  chortf 0.816
  fcorr 2.802
  omega -0.212
  rav 0.4
  sigmahbond 0.00854
end

Dispersion
  Br -0.055
  C -0.0356
  Cl -0.0485
  F -0.026
  H -0.034
  I -0.062
  N -0.0224
  O -0.0333
  P -0.045
  S -0.052
  Si -0.04
end

Technical
  bpconv 1e-6
  bpmaxiter 40
  ehdeltaT 1.0
  maxiter 10000
  rsconv 1e-7
  solconv 1e-5
  solmaxiter 40
  solxilarge 0.99
end

compound C:/AMS2023.104//atomicdata/ADFCRS/1-Octanol.coskf
  density 0.824
  flashpoint 354.0
  frac1 0.725
  meltingpoint 257.0
  pvap 1.01325
  tvap 468.0
end
compound C:/AMS2023.104//atomicdata/ADFCRS/Water.coskf
  density 0.997
  frac1 0.275
  frac2 1.0
  hfusion 1.436
  meltingpoint 273.15
  pvap 1.01325
  tvap 373.15
end
compound "C:\SCMTMP\fc8842c641d9150647f928e6c294ce26dd51ecae5ba30b114a78ddedcd398815.compkf"
  compkffile
end
compound "C:\SCMTMP\ab1de819ede91df490e6441934decfa9041b49f91d6bbadbba4df634ccff57fa.compkf"
  compkffile
end
compound "C:\SCMTMP\462b618a7419d00dd59fb15aed29e14bafd4a7d7d862f15758cac9c392890247.compkf"
  compkffile
end

property logp
  volumequotient 6.766
end