Commit 00e0e69c authored by Marco Govoni's avatar Marco Govoni
Browse files

Added Aditya to the list of developers

parent 50165f75
......@@ -5,9 +5,6 @@
## Developers
- He Ma (University of Chicago)
- Aditya Tanikanti (University of Chicago)
- Han Yang (University of Chicago)
- Huihuo Zheng (Argonne National Laboratory)
## Contributors
Aditya Tanikanti
\ No newline at end of file
......@@ -15,5 +15,6 @@ Developers
----------
- He Ma (University of Chicago)
- Aditya Tanikanti (University of Chicago)
- Han Yang (University of Chicago)
- Huihuo Zheng (Argonne National Laboratory)
......@@ -61,3 +61,11 @@ Electronic Structure
:members:
:undoc-members:
:show-inheritance:
Session
-------
.. automodule:: westpy.session
:members:
:undoc-members:
:show-inheritance:
......@@ -13,3 +13,4 @@ Contents:
tutorials/westpy_100.ipynb
tutorials/westpy_101.ipynb
tutorials/westpy_200.ipynb
tutorials/westpy_300.ipynb
%% Cell type:markdown id: tags:
<h1>RESTful Tutorials</h1>
# 3.0 RESTful Tutorials
%% Cell type:markdown id: tags:
We will show here how to interact with the remote server where the `pw.x`, `wstat.x` and `wfreq.x` are already installed.
%% Cell type:markdown id: tags:
We start by importing WESTPy and generating a ground state input file for methane.
%% Cell type:code id: tags:
``` python
from westpy import *
```
%%%% Output: stream
_ _ _____ _____ _____
| | | | ___/ ___|_ _|
| | | | |__ \ `--. | |_ __ _ _
| |/\| | __| `--. \ | | '_ \| | | |
\ /\ / |___/\__/ / | | |_) | |_| |
\/ \/\____/\____/ \_/ .__/ \__, |
| | __/ |
|_| |___/
WEST version : 3.1.1
Today : 2018-09-19 15:33:45.581889
%% Cell type:code id: tags:
``` python
geom = Geometry()
```
%% Cell type:code id: tags:
``` 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)
```
%% Cell type:code id: tags:
``` python
gs.generateInputPW()
```
%%%% Output: stream
Generated file: pw.in
%% Cell type:markdown id: tags:
We now create a session on the remote server.
%% Cell type:code id: tags:
``` python
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
%% Cell type:code id: tags:
``` python
session.status()
```
%%%% Output: execute_result
{'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
%% Cell type:markdown id: tags:
We now generate the input for `wstat.x`.
%% Cell type:code id: tags:
``` 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
Generated wstat.out
%% Cell type:markdown id: tags:
We now generate the input for `wfreq.x`.
%% Cell type:code id: tags:
``` python
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)
```
%%%% Output: stream
File written : wfreq.in
%% Cell type:code id: tags:
``` python
wfreq_output = session.run("wfreq","wfreq.in","wfreq.out",download,3)
```
%%%% Output: stream
Requested to run executable wfreq on server imedevel.uchicago.edu
Generated wfreq.out
%% Cell type:markdown id: tags:
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
```
......
......@@ -6,7 +6,7 @@ class Session(object):
:Example:
>>> from westpy import *
>>> session = Session("email@domain.com")
>>> session = Session("your.email@domain.edu")
"""
def __init__(self,emailId) :
......@@ -52,7 +52,7 @@ class Session(object):
:Example:
>>> from westpy import *
>>> session = Session("email@domain.com")
>>> session = Session("your.email@domain.edu")
>>> token = session.getToken()
>>> print(token)
......@@ -68,7 +68,7 @@ class Session(object):
:Example:
>>> from westpy import *
>>> session = Session("email@domain.com")
>>> session = Session("your.email@domain.edu")
>>> session.stop()
"""
......@@ -89,9 +89,8 @@ class Session(object):
:Example:
>>> from westpy import *
>>> session = Session("email@domain.com")
>>> status = session.status()
>>> print(status)
>>> session = Session("your.email@domain.edu")
>>> session.status()
"""
......@@ -122,7 +121,7 @@ class Session(object):
:Example:
>>> from westpy import *
>>> session = Session("email@domain.com")
>>> session = Session("your.email@domain.edu")
>>> session.run( "pw", "pw.in", "pw.out", ["http://www.quantum-simulation.org/potentials/sg15_oncv/upf/C_ONCV_PBE-1.0.upf"] , 2 )
>>> session.stop()
......
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