basic demo of using the fireworks-vasp codebase

fireworks-vasp_demo.py

from fireworks import Firework
from fireworks.core.firework import Workflow
from fireworks_vasp.tasks import WriteVaspInputTask, VaspCustodianTask, VaspAnalyzeTask
from pymatgen.matproj.rest import MPRester

"""
This demo shows how one can use the fireworks-vasp codebase. It runs only a single VASP job.
To run multiple VASP jobs in a workflow, one needs to pass the directory information between
jobs such that input files can be copied.
"""

def get_wf_from_structure(structure, viset='MPVaspInputSet', params={}, handlers="all", vasp_cmd="vasp"):
    name = structure.formula
    wf_name = name

    t1 = WriteVaspInputTask(structure=structure, vasp_input_set=viset, input_set_params=params)
    t2 = VaspCustodianTask(vasp_cmd=vasp_cmd, handlers=handlers)
    t3 = VaspAnalyzeTask()

    return Workflow.from_FireWork(Firework([t1, t2, t3], name=name), name=wf_name)


if __name__ == '__main__':
    structure = MPRester().get_structures('mp-19017')[0]
    wf = get_wf_from_structure(structure)
    print wf.to_format('json')

Hello @computron

This demo version seems to use a deprecated version of fireworks. Certain fixes required with the newer version of Fireworks.

Especially, Workflow.from_FireWork

Thanks

how can i install these please:
from fireworks.core.firework import Workflow from fireworks_vasp.tasks import WriteVaspInputTask, VaspCustodianTask, VaspAnalyzeTask from pymatgen.matproj.rest import MPRester
thanks