oqmduser/qmpy repository overview

⁠qmpy_docker

⁠Get qmpy Docker image

• Pull pre-built qmpy image (Recommended)
  • docker pull oqmduser/qmpy
• Create qmpy image by yourself
  • docker build -t oqmduser/qmpy .

⁠Use Docker to launch qmpy

• qmpy environment
  • docker run -it --rm oqmduser/qmpy
• qmpy environment with file synchronization
  • docker run -it --rm -v <some_local_path>:/workspace oqmduser/qmpy
• Overwrite entrypoint
  • docker run -it --rm --entrypoint "/bin/bash" oqmduser/qmpy

⁠Example usage of QMPYRester()

from qmpy.rester import qmpy_rester as qr

with qr.QMPYRester() as q:
    kwargs = {‘composition’: ‘include_Fe’,
              ‘band_gap’: ‘<2.0’,
              ‘ntypes’: ‘2’}
    list_of_data = q.get_entries(**kwargs)