Ground state recipe issuesΒΆ

 1@command(module='asr.gs',
 2         requires=['gs.gpw', 'structure.json',
 3                   'results-asr.magnetic_anisotropy.json'],
 4         dependencies=['asr.gs@calculate', 'asr.magnetic_anisotropy',
 5                       'asr.structureinfo'],
 6         returns=Result)
 7def main() -> Result:
 8    """Extract derived quantities from groundstate in gs.gpw."""
 9    from ase.io import read
10    from asr.calculators import get_calculator
11    from gpaw.mpi import serial_comm
12
13    # Just some quality control before we start
14    atoms = read('structure.json')
15    calc = get_calculator()('gs.gpw', txt=None,
16                            communicator=serial_comm)
  • Required files have to be declared up front. Not flexible enough (phonons). Prone to error.

  • Dependencies have to be declared up front. Not flexible enough (stiffness). Prone to error.

  • Recipe takes no arguments. Not flexible enough. Prone to error.