You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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
The text was updated successfully, but these errors were encountered:
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 :
and the plamsjob.in :
The text was updated successfully, but these errors were encountered: