Commit 50165f75 authored by Marco Govoni's avatar Marco Govoni
Browse files

Updated tutorial west_300

parent 1d43735c
%% Cell type:markdown id: tags:
<h1>RESTful Tutorials</h1>
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We will show here how to interact with the remote server where the `pw.x`, `wstat.x` and `wfreq.x` are already installed.
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We start by importing WESTPy and generating a ground state input file for methane.
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``` python
from westpy import *
```
%%%% Output: stream
_ _ _____ _____ _____
| | | | ___/ ___|_ _|
| | | | |__ \ `--. | |_ __ _ _
| |/\| | __| `--. \ | | '_ \| | | |
\ /\ / |___/\__/ / | | |_) | |_| |
\/ \/\____/\____/ \_/ .__/ \__, |
| | __/ |
|_| |___/
WEST version : 3.1.0
Today : 2018-09-19 15:02:57.396652
WEST version : 3.1.1
Today : 2018-09-19 15:33:45.581889
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``` python
geom = Geometry()
```
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``` python
geom.setCell((25,0,0),(0,25,0),(0,0,25))
```
%% Cell type:code id: tags:
``` python
geom.addAtomsFromOnlineXYZ( "http://www.west-code.org/doc/training/methane/CH4.xyz" )
```
%% Cell type:code id: tags:
``` python
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")
```
%% Cell type:code id: tags:
``` python
gs = GroundState(geom,xc="PBE",ecut=40.0)
```
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``` python
gs.generateInputPW()
```
%%%% Output: stream
Generated file: pw.in
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We now create a session on the remote server.
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``` python
session = Session("marco.outatime@gmail.com")
session = Session("your.email@domain.edu")
```
%%%% Output: stream
Check the inbox/spam folder of your email and click on the link to activate the session
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``` python
status = session.status()
print(status)
session.status()
```
%%%% Output: stream
%%%% Output: execute_result
{'Active': 'True', 'Time Left': '49 minutes'}
{'Active': 'True', 'Time Left': '59 minutes'}
%% Cell type:code id: tags:
``` python
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)
```
%%%% Output: stream
Requested to run executable pw on server imedevel.uchicago.edu
Generated pw.out
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We now generate the input for `wstat.x`.
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``` python
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)
```
%%%% Output: stream
File written : wstat.in
%% Cell type:code id: tags:
``` python
wstat_output = session.run("wstat","wstat.in","wstat.out",download,3)
```
%%%% Output: stream
Requested to run executable wstat on server imedevel.uchicago.edu
Session Expired! Invalid Request sent, Please recreate session and recheck your input.
the JSON object must be str, bytes or bytearray, not dict
Generated wstat.out
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We now generate the input for `wfreq.x`.
%% Cell type:code id: tags:
``` python
data = {}
data["wfreq_control"] = {}
data["wfreq_control"]["wfreq_calculation"] = "XWGQ"
data["wfreq_control"]["n_pdep_eigen_to_use"] = 50
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)
```
%%%% Output: stream
File written : wfreq.in
%% Cell type:code id: tags:
``` python
wfreq_output = session.run("wfreq","wfreq.in","wfreq.out",3)
wfreq_output = session.run("wfreq","wfreq.in","wfreq.out",download,3)
```
%%%% Output: stream
Requested to run executable wfreq on server imedevel.uchicago.edu
Server failed with the following error
can only join an iterable
Generated wfreq.out
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We now stop the session.
%% Cell type:code id: tags:
``` python
session.stop()
```
%%%% Output: execute_result
{'Success': 'Session removed and cleared'}
%% Cell type:code id: tags:
``` python
```
......
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