This tutorial can be downloaded link.

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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| |/\| |  __| `--. \ | | '_ \| | | |
\  /\  / |___/\__/ / | | |_) | |_| |
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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( "https://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'}