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4 changes: 2 additions & 2 deletions dpdata/formats/qe/__init__.py
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
from __future__ import annotations

from . import scf, traj
from . import pwmd, scf, traj

__all__ = ["scf", "traj"]
__all__ = ["pwmd", "scf", "traj"]
14 changes: 14 additions & 0 deletions dpdata/formats/qe/pwmd.py
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
"""Quantum ESPRESSO ``pw.x`` molecular-dynamics output reader.

The implementation is shared with the ``qe/pw/scf`` reader because a PWscf
output can contain either one labeled structure or a sequence of MD frames.
"""

from __future__ import annotations

from .scf import get_frames


def to_system_data(fname, begin=0, step=1):
"""Read PWscf AIMD frames from an output file and its matching input."""
return get_frames(fname, begin=begin, step=step)
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