azulene-opal 0.2.0

A CLI and Python library to interact with Azulene Opal

opal-cli

Examples of CLI Usage

opal signup --email [e-mail] --password secret123
opal login --email [e-mail] --password secret123
opal whoami
opal logout

# Jobs
opal jobs submit --job-type xtb_calculation --input-data '{"numbers":[1,1], "positions":[[0,0,0],[0.74,0,0]]}'
opal jobs cancel --job-id abc123
opal jobs get --job-id abc123
opal jobs list-all
opal jobs poll
opal jobs get-job-types
opal jobs get-job-types2
opal jobs health

Examples of Library Usage

from opal import auth, jobs

auth.login(email="[e-mail]", password="password123")
jobs.submit_job("generate_conformers", {"smiles": "CCO", "num_conformers": 5})

Install locally:

pip install -e .
where opal
pip show opal-cli

Run locally:

python -m opal.main login --email [e-mail] --password yourpassword

CLI Examples

Help Commands

python -m opal.main --help

python -m opal.main jobs --help

python -m opal.main signup --help

python -m opal.main jobs submit --help

Auth Commands

# Sign up a new user
python -m opal.main signup --email [e-mail] --password yourpassword

# Log in
python -m opal.main login --email [e-mail] --password yourpassword

# Who am I (get current user info)
python -m opal.main whoami

# Log out
python -m opal.main logout

---

Job Commands

# Submit a job (CMD)
python -m opal.main jobs submit --job-type generate_conformers --input-data "{\"smiles\": \"CCO\", \"num_conformers\": 5}"

# Submit a job (Git Bash / WSL / Linux / macOS)
python -m opal.main jobs submit --job-type generate_conformers --input-data '{"smiles": "CCO", "num_conformers": 5}'

# Submit a job (Powershell)
python -m opal.main jobs submit --job-type generate_conformers --input-data '{\"smiles\": \"CCO\", \"num_conformers\": 5}'

# List all jobs
python -m opal.main jobs list-all

# Get a specific job by ID
python -m opal.main jobs get --job-id YOUR_JOB_ID

# Cancel a job by ID
python -m opal.main jobs cancel --job-id YOUR_JOB_ID

# Poll modal for job status/results
python -m opal.main jobs poll

# Health check
python -m opal.main jobs health

# Get available job types (from Supabase Storage)
python -m opal.main jobs get-job-types

# Get available job types (from function variable)
python -m opal.main jobs get-job-types2

---

Tips

• Wrap JSON input in single quotes ('{"key": "value"}') and escape double quotes on Windows if needed.
• Replace YOUR_JOB_ID with actual returned IDs from list-all or submit.

---

How to deploy to PyPI (TestPyPI)

pip install build
python -m build

pip install twine
python -m twine upload dist/*

# remove the folder `dist` first:
rm -rf dist/ build/ *.egg-info 

# rebuild the package
python -m build
python -m twine upload dist/*