Run QEpy as QE

QEpy can be used like a standard QE by providing input files and executing it directly from the command line. Almost all QE packages are supported by this way. To check the supported packages in QEpy:

python -m qepy -h

Options starting with -- and ending by .x correspond directly to the same package in the standard QE. For example, you can run the pw.x package using:

python -m qepy --pw.x -i qe.in

This is equivalent to running the regular QE command:

pw.x -i qe.in

The parallel version QEpy also supports parallel execution with MPI. E.g.:

mpirun -n 4 python -m qepy --pw.x -i qe.in

In addition to supporting standard QE packages, QEpy introduces new functionalities. Options ending with .py are new implementations provided by QEpy. For example, the --pw2pp.py package can analyze and convert the output of pw.x.

To view the details of --pw2pp.py, you can use:

python -m qepy --pw2pp.py -h