Python tools for the EMTO package by L. Vitos et al.
This project is a collection of tools to make working with the EMTO package easier. It was developed for my personal workflow, so it might not be useful for you. Also check the official pyemto project for a more general purpose tool.
Run the following command to install emtolib:
python3 -m pip install git+https://github.com/dylanljones/emtolib.gitThere are a few commands that can be run from the command line:
Usage: emtolib [OPTIONS] COMMAND [ARGS]...
emtolib 0.1.4 - Tools for the EMTO package by L. Vitos et al.
Options:
--help Show this message and exit.
Commands:
atom Atom configuration
auxdirs Create the auxillary directories in the given directories.
checkdos Checks the *.dos files in the given directories for
unphysical...
clear Clears the output files in the given directories.
conv Greps for the convergence message in the *.prn files in the...
diff Get the difference between the *.dat files in the given...
element Get information about the given element.
get Gets the given value from the *.dat files in the given...
grep Greps for a pattern in the *.prn files in the given...
hopfield Extracts the Hopfield values from the *.prn files in the
given...
iter Greps for the iteration number in the *.prn files in the
given...
running Check how many slurm jobs are still running
set Sets the given value in the *.dat files in the given...
set-header Sets the header of the *.dat files in the given directories.
set-paths Sets the given value in the *.dat files in the given...
submit Batch-run the EMTO simulations in the given directories using...As an example, we will use the following directory structure:
app/
├── Nb
│ ├── Nb1
│ │ ├── nb.dat
│ │ ├── run_emto
│ │ ├── ...
│ ├── Nb2
│ │ ├── ...
├── V
...
We can use the conv command to check for convergence in all subdirectories:
> emtolib conv app/Nb
app/Nb/Nb1: Converged in 36 iterations at 13:23 09-Aug-23
app/Nb/Nb2: Converged in 45 iterations at 13:28 09-Aug-23
...To use more advanced features of the library, you will need to create a
configuration file. This file should be named emto.ini and placed in the
root directory of your EMTO calculations.
Minimal example of the emto.ini configuration file:
[general]
# Put your custom configuration here...
app = app
...
[emto]
# Optional: custom EMTO root
root = /path/to/emto
# Paths are relative to the EMTO root
emto2 = kgrn2/kgrn_cpa
...
[slurm]
# Email is required for SLURM jobs
mail_user = <your email>
...