An error occurred after trying the code on a metal free compound. Here is the error:
Copying example.xyz to input.xyz
Traceback (most recent call last):
File "/home/xzhu/anaconda3/envs/PyConSolv/bin/pyconsolv", line 8, in <module>
sys.exit(main())
File "/home/xzhu/anaconda3/envs/PyConSolv/lib/python3.10/site-packages/PyConSolv/pyconsolv.py", line 51, in main
conf = PyConSolv(inputfilepath)
File "/home/xzhu/anaconda3/envs/PyConSolv/lib/python3.10/site-packages/PyConSolv/ConfGen.py", line 132, in __init__
self.metalCheck()
File "/home/xzhu/anaconda3/envs/PyConSolv/lib/python3.10/site-packages/PyConSolv/ConfGen.py", line 713, in metalCheck
if line.split()[0].upper() in self.metals:
IndexError: list index out of range
Looks like it was trying to find a metal atom in the xyz file but encountered an empty line(the second line). The xyz file was generated in Avogadro.
Here is my xyz file:
25
C 1.20370 0.58950 -0.03830
C 0.04240 1.35570 0.04730
H 0.11810 2.40960 0.11280
C -1.19900 0.72920 0.04280
H -2.08400 1.30890 0.10550
C -1.28210 -0.65960 -0.04410
H -2.22980 -1.13430 -0.04700
C -0.11880 -1.42360 -0.12620
H -0.18550 -2.47950 -0.19000
C 1.12680 -0.80450 -0.12320
H 2.00950 -1.38410 -0.17980
N 5.29260 1.79350 0.10670
H 6.25520 2.08200 0.17140
C 4.58060 1.84530 -1.17180
H 5.24320 1.52350 -1.97650
H 4.29190 2.88040 -1.36250
C 3.30180 0.98200 -1.19010
H 3.58590 -0.06180 -1.20860
H 2.75810 1.16020 -2.10910
N 2.43360 1.25650 -0.02990
C 3.20300 1.08130 1.25530
H 3.16910 0.04600 1.56430
H 2.69840 1.61040 2.05160
C 4.68170 1.50890 1.25970
O 5.34310 1.57690 2.28730
An error occurred after trying the code on a metal free compound. Here is the error:
Looks like it was trying to find a metal atom in the xyz file but encountered an empty line(the second line). The xyz file was generated in Avogadro. Here is my xyz file: