![]() ![]() Output_file = xyzfile.split(".") + ".out"Īnd is created within the script via templating. The input file is derived from the *xyz file via xyzfile = str(sys.argv) The script reads and splits the filename by the point and creates an input file name H2.inp and the output should be written into the file H2.out. How do I "emulate" the command given at the top with the subprocess module? I tried that with n(, stdout=output_file)īut so far it did not work. ![]() At the end the script should start the calculation in a way that I could log out of the server without stopping orca. Now I wanted to use a python script (with some templating) to write the input file automatically. Normally you start your quantum chemical programm (in my case it's called orca) with your input file (*.inp) on a remote server as a background process and pipe the output into an outputfile (*.out) via nohup orca H2.inp >& H2.out & I want to automate some quantum chemical calculations and ran into a small problem. ![]() I'm looking for a solution for a probably quite easy problem. ![]()
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