NOMAD Talaria - XRD File Uploader to NOMAD via API

Overview

api.py script is designed to upload XRDML files to the NOMAD by creating a new upload. You can change endpoint to your local NOMAD Oasis or to general NOMAD. It provides a simple command-line interface for users to authenticate, select a directory containing XRDML files, and upload the files to the NOMAD Lab API. api_uid.py is same as api.py but uploads into an existing upload that the user specifies by its upload_id.

Usage

1. Clone the repository and navigate to the project directory.
2. Run the script using python api.py or python api_uid.py.
3. Enter your NOMAD Lab username and password when prompted.
4. Select a directory containing XRDML files to upload.
5. Enter the sample name (Load Sample) for the files being uploaded. / Enter upload_id when prompted (it can be copied from the nomad/uploads page and pasted into the terminal window.)
6. The script will upload the latest created file to the NOMAD and prompt you if you want to upload another measurement.
7. Repeat steps 4-6 until you have uploaded all desired files.

Configuration

The script uses a YAML configuration file (config.yml) to store user settings. The configuration file is created automatically when you run the script for the first time.

• directory_path: The path to the directory containing XRDML files to upload.
• upload_id: The upload_ID on the OASIS to put the XRDML file.

Classes and Functions

xrdml Class

• modify_xrdml(file_path, user_name, sample_id): Modifies an XRDML file by updating the author name and sample ID.

nomad_api Class

• authenticate(username, password): Authenticates a user with the NOMAD Lab API and retrieves an access token.
• get_username_me(api_token): Retrieves the username of the authenticated user.
• upload_files(directory_path, token, sample_id): --- does not work --- Uploads multiple XRDML files from a specified directory to the NOMAD Lab API.
• upload_file(file_path, token): Uploads a single file to the NOMAD Lab API.
• get_upload_id(token): Uploads a file and retrieves its upload ID from the NOMAD Lab API.
• input_uid(username): Asks user to enter and returns the upload_id (defaulting to the one from the config.yml).

get_directory_path(config, username): Gets the directory path for file uploads from the user or configuration.

save_config(config): Saves the configuration dictionary to a YAML file.

Notes

• TEST_api_gui was an attempt to write a GUI program for the api.py script. It is abandoned but yet you can use it for basic fucntionalities and it is a proof of concept.
• TEST_compress.py was to test the idea to upload the modified *.xrdml file as main and original *.xrdml data and other files as a *.7z zip file.
• TEST_os_file_time.py was to test the idea if we can align the time of growth with time the *.xrdml file is created.