Getting started

System requirements

You need the followings to use Qamuy:

• Python (version 3.6 or higher)

• Internet connection

Please refer How to check your environment required for Qamuy Client SDK for how to check your environment.

Install Qamuy Client SDK

To install Qamuy Client SDK, issue the following command.

$ python -m pip install qamuy-client --extra-index-url https://download.qamuy.qunasys.com/simple/

(If you have no permission for installing on the system as an administrator, please add the --user option)

If asked a user name and a password, please enter the information provided separately.

When you upgrade already installed Qamuy Client SDK, issue the same command with -U added as follows.

$ python -m pip install -U qamuy-client --extra-index-url https://download.qamuy.qunasys.com/simple/

You can install or upgrade more easily if you create the following requirements.txt file.

# requirements.txt
--extra-index-url https://[user name]:[password]@download.qamuy.qunasys.com/simple/
qamuy-client

(Please replace [user name] and [password] with those provided separately)

# Install
$ python -m pip install -r requirements.txt

# Upgrade
$ python -m pip install -U -r requirements.txt

Uninstalling Qamuy Client SDK

To uninstall Qamuy Client SDK, issue the following command

$ python -m pip uninstall qamuy_data_model qamuy_client qamuy-public-api-protos

User registration and password setting

QunaSys adds an account to Qamuy with your email address. Before starting using Qamuy, please set a password with qamuy reset-password command. This command sends an email for setting the password. Please follow an instruction in the email.

$ qamuy reset-password
Email address: [Enter your registered email address]

Login to Qamuy

You need to login with your registered email address and password to run calculations. To login, use the qamuy login command. You will be asked to enter your registered email address and password.

$ qamuy login
Email address: [Enter your registered email address]
Password: [Enter the password that was set]

You can log out with the qamuy logout command.

$ qamuy logout

Performing a calculation

To run the calculation, use the qamuy run command.

The following command executes the calculation specified in input.json on the server.

$ qamuy run input.json

You can also write the result to a file by using the -o option like this.

$ qamuy run input.json -o output.json

You can also create input files for Qamuy in YAML format. The two formats (JSON and YAML) are equivalent and you can freely choose which one to use. To specify an input file input.yaml in YAML format:

$ qamuy run input.yaml

About licenses of software used in Qamuy Client SDK

In Qamuy Client SDK a modification of Proto Plus for Python and PySCF are used, which are distributed under Apache License 2.0.