Read in prefix=filename qe output and output deepmd .raw files
- options
./qe_deepmd.x filename
Read in Ipi output file pos.xyz write to qe format .pos and .cel file
- options
./ipi_qe.x -p output_prefix -n input_name -t time_step -angs -f
Read volume and density in QE output .cel write to given filename
- options
./qe_volume.x -n input_name -o output_name -m mass_of_system -angs -f
Read temperature in ipi data.out and write temperature and average to given filename
- options
./ipi_temperature.x -n input_name -o output_name -c temperature_col -t time_col -s step_col
Read in temperature.txt, average_hbonds.txt and volume.txt and write the deviation from average to given filename
- options
./select_thd.x -t temperature_name -h hbond_name -d density_name -o output_name