FileNotFoundError: [Errno 2] No such file or directory: './spectrum/struct/S-3dstructure1ginp001.com'

[WeiYongqiang55]

I use terminal run Dp4 and I met this problem ,I searched all my ubuntu and I did not find any S-3dstructure1ginp001.com file !

(chem-env) root@ubuntu:/home/wyq/Downloads/DP4-AI-master3/DP4-AI-master# python PyDP4.py -w gnomes ./spectrum/struct/S-3dstructure.sdf ./spectrum/shouxingputu/ /home/wyq/anaconda3/envs/chem-env/lib/python3.6/site-packages/statsmodels/compat/pandas.py:56: FutureWarning: The pandas.core.datetools module is deprecated and will be removed in a future version. Please use the pandas.tseries module instead. from pandas.core import datetools

PyDP4 script, integrating Tinker/MacroModel, Gaussian/NWChem and DP4 v1.0

Copyright (c) 2015-2019 Kristaps Ermanis, Alexander Howarth, Jonathan M. Goodman Distributed under MIT license

Settings read from settings.cfg: SCHRODINGER: /app/schrodinger2018-1 TinkerPath: /home/ke291/TINKER/ NWChemPath: nwchem GausPath: /root/opt/gaussian/g16 ['./spectrum/struct/S-3dstructure.sdf'] ./spectrum/shouxingputu/ NMR_path Current working directory: /home/wyq/Downloads/DP4-AI-master3/DP4-AI-master Initial input files: ['./spectrum/struct/S-3dstructure.sdf'] NMR file: [PosixPath('spectrum/shouxingputu/Carbon'), PosixPath('spectrum/shouxingputu/Proton')] Workflow: gnomes

Generating diastereomers... Getting inchi from file ./spectrum/struct/S-3dstructure.sdf Getting inchi from file ./spectrum/struct/S-3dstructure.sdf Number of diastereomers to be generated: 1 Isomer 0 inchi = InChI=1S/C16H20O/c1-16(11-13-7-3-2-4-8-13)12-17-15-10-6-5-9-14(15)16/h5-7,9-10H,2-4,8,11-12H2,1H3/t16-/m1/s1/f/ Generated input files: ['./spectrum/struct/S-3dstructure1']

Assuming all computations are done? ... False Using preexisting DFT data? ... False Performing conformational search using MacroModel

Setting up MacroModel files... Macromodel input for ./spectrum/struct/S-3dstructure1 prepared. MacroModel inputs: ['./spectrum/struct/S-3dstructure1.mae'] Running MacroModel... /app/schrodinger2018-1/bmin ./spectrum/struct/S-3dstructure1 Macromodel job 1 of 1 completed.

Reading conformers... ./spectrum/struct/S-3dstructure1.log is matching conformational search output for ./spectrum/struct/S-3dstructure1 Energy window: 10.0 kJ/mol ./spectrum/struct/S-3dstructure1: 22 conformers read within energy window

Pruning conformers... ./spectrum/struct/S-3dstructure1: 22 conformers after pruning with 0A RMSD cutoff

Setting up geometry optimization calculations... Traceback (most recent call last): File "PyDP4.py", line 718, in main(settings) File "PyDP4.py", line 253, in main Isomers = DFT.SetupOptCalcs(Isomers, settings) File "/home/wyq/Downloads/DP4-AI-master3/DP4-AI-master/Gaussian.py", line 126, in SetupOptCalcs WriteGausFile(filename, iso.Conformers[num], iso.Atoms, charge, settings, 'opt') File "/home/wyq/Downloads/DP4-AI-master3/DP4-AI-master/Gaussian.py", line 326, in WriteGausFile f = open(Gausinp + '.com', 'w') FileNotFoundError: [Errno 2] No such file or directory: './spectrum/struct/S-3dstructure1ginp001.com' (chem-env) root@ubuntu:/home/wyq/Downloads/DP4-AI-master3/DP4-AI-master#

[WeiYongqiang55]

still path problem ,I solved it

[KristapsE]

Sounded like it, glad to hear.