Thread: [Gausssum-help] Automation of .log Analysis
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From: Marvin G. <ma...@gm...> - 2017-01-26 15:40:38
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Hello, I would like to know how I can automatically create the orbital_data.txt file for multiple .log file. I need this to further extract HOMO/LUMO gaps.. I already created a subdirectory gausssum3 for every .log file and placed it in there. So I want to write a batch script and not use the the GUI. I once automatized EDDM but here I only needed to run eddm.py in my script. Which .py do I have to initiate to create a orbital_data.txt for each .log and where in the python code can I specify the path to the .log file? Best regards, Marvin |
From: Noel O'B. <bao...@gm...> - 2017-01-30 17:22:18
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Hi Marvin, The script at https://gist.github.com/baoilleach/5717024 should provide a good starting point for you. HTH, Noel On 26 January 2017 at 15:40, Marvin GMX <ma...@gm...> wrote: > Hello, > > > > I would like to know how I can automatically create the orbital_data.txt > file for multiple .log file. I need this to further extract HOMO/LUMO gaps.. > I already created a subdirectory gausssum3 for every .log file and placed it > in there. > > So I want to write a batch script and not use the the GUI. I once > automatized EDDM but here I only needed to run eddm.py in my script. > > Which .py do I have to initiate to create a orbital_data.txt for each .log > and where in the python code can I specify the path to the .log file? > > > > Best regards, > > Marvin > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, SlashDot.org! http://sdm.link/slashdot > _______________________________________________ > Gausssum-help mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-help > |
From: Noel O'B. <bao...@gm...> - 2017-01-30 17:25:36
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If you only want to calculate the HOMO-LUMO gap, just use cclib directly or by looking at the "data" variable in the script I pointed to. This contains the orbital energies and the location of the HOMO. - Noel On 26 January 2017 at 15:40, Marvin GMX <ma...@gm...> wrote: > Hello, > > > > I would like to know how I can automatically create the orbital_data.txt > file for multiple .log file. I need this to further extract HOMO/LUMO gaps.. > I already created a subdirectory gausssum3 for every .log file and placed it > in there. > > So I want to write a batch script and not use the the GUI. I once > automatized EDDM but here I only needed to run eddm.py in my script. > > Which .py do I have to initiate to create a orbital_data.txt for each .log > and where in the python code can I specify the path to the .log file? > > > > Best regards, > > Marvin > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, SlashDot.org! http://sdm.link/slashdot > _______________________________________________ > Gausssum-help mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-help > |