Python Materials WorkFlow

The Python Materials WorkFlow (Pymatflow) is an workflow simplifier for reserach on Materials Science by means of Ab initio simulation. Pymatflow provides module interface to several popular open source Ab initio programs along with many useful command line tools which can help setting up, post-processing the simulations. A basic usage of Pymatflow (via module interaface) is like this:

>>> from pymatflow.qe import static_run
>>> task = static_run()
>>> task.get_xyz("CO2.xyz")
>>> params = {
>>>   "encutwfc":60,
>>>   "degauss": 0.001
>>>   }
>>> task.set_params(params)
>>> task.scf(runopt="genrun", auto=0)

The above code will read the xyz structure file CO2.xyz and do a basic scf calculation on it. Note, to make sure task.get_xyz() run normally we must specify cell parameters in the second line of CO2.xyz manually, in format like this:

3
cell: 10 0 0 | 0 10 0 | 0 0 10
C  0.0000000 0.000000 0.000000
O -1.1600000 0.000000 0.000000
O  1.1500000 0.000000 0.000000

For Chinese User

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