3.0 RESTful Tutorials

We will show here how to interact with the remote server where the pw.x, wstat.x and wfreq.x are already installed.

We start by importing WESTPy and generating a ground state input file for methane.

from westpy import *

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WEST version     :  3.1.1
Today            :  2018-09-19 15:33:45.581889

geom = Geometry()

geom.setCell((25,0,0),(0,25,0),(0,0,25))

geom.addAtomsFromOnlineXYZ( "http://www.west-code.org/doc/training/methane/CH4.xyz" )

geom.addSpecies( "C", "http://www.quantum-simulation.org/potentials/sg15_oncv/upf/C_ONCV_PBE-1.0.upf")
geom.addSpecies( "H", "http://www.quantum-simulation.org/potentials/sg15_oncv/upf/H_ONCV_PBE-1.0.upf")

gs = GroundState(geom,xc="PBE",ecut=40.0)

gs.generateInputPW()

Generated file:  pw.in

We now create a session on the remote server.

session = Session("your.email@domain.edu")

Check the inbox/spam folder of your email and click on the link to activate the session

session.status()

{'Active': 'True', 'Time Left': '59 minutes'}

download = ["http://www.quantum-simulation.org/potentials/sg15_oncv/upf/C_ONCV_PBE-1.0.upf","http://www.quantum-simulation.org/potentials/sg15_oncv/upf/H_ONCV_PBE-1.0.upf"]
pw_output = session.run("pw","pw.in","pw.out",download,3)

Requested to run executable pw on server imedevel.uchicago.edu
Generated  pw.out

We now generate the input for wstat.x.

data = {}
data["input_west"] = {}
data["input_west"]["qe_prefix"] = "calc"
data["input_west"]["west_prefix"] = "calc"
data["input_west"]["outdir"] = "./"
data["wstat_control"] = {}
data["wstat_control"]["wstat_calculation"] = "S"
data["wstat_control"]["n_pdep_eigen"] = 5

writeJsonFile("wstat.in",data)

File written :  wstat.in

wstat_output = session.run("wstat","wstat.in","wstat.out",download,3)

Requested to run executable wstat on server imedevel.uchicago.edu
Generated  wstat.out

We now generate the input for wfreq.x.

data["wfreq_control"] = {}
data["wfreq_control"]["wfreq_calculation"] = "XWGQ"
data["wfreq_control"]["n_pdep_eigen_to_use"] = 5
data["wfreq_control"]["qp_bandrange"] = [1,5]
data["wfreq_control"]["n_refreq"] = 300
data["wfreq_control"]["ecut_refreq"] = 2.0

writeJsonFile("wfreq.in",data)

File written :  wfreq.in

wfreq_output = session.run("wfreq","wfreq.in","wfreq.out",download,3)

Requested to run executable wfreq on server imedevel.uchicago.edu
Generated  wfreq.out

We now stop the session.

session.stop()

{'Success': 'Session removed and cleared'}