Introduction
HQStage is a lightweight tool for installing and using HQS software.
Want to learn more about what you can do with our software?
Explore our quantum simulation use cases or read through the use cases section in this documentation.
Try HQStage in the cloud
The fastest way to explore HQStage (and the full HQS software stack) is to run it directly in your browser on our managed JupyterLab service.
- Sign in at https://cloud.quantumsimulations.de
- Get free credits (
HQ$) at https://cloud.quantumsimulations.de/account/credits - Launch JupyterLab at https://cloud.quantumsimulations.de/notebook
- Start using HQS modules with HQStage — no local setup required. We have pre-installed all eligible HQS Modules and common packages like numpy into your Python environment.
- Explore our use-cases and examples — downloaded and ready to use in your Notebooks
- You can start on our free plan; see Licensing for details
Code for NMR example
Code for NMR example
Copy and paste the following code into your first jupyter notebook to produce the plot shown in above screenshot
from hqs_nmr_parameters import examples
from hqs_nmr import NMRCalculationParameters, calculate_spectrum
from matplotlib import pyplot as plt
print(f"Available moleucules: {examples.molecules.keys}")
molecule_name = '1,2,4-trichlorobenzene'
molecule_parameters = examples.molecules[molecule_name]
fig, ax = plt.subplots(figsize=(10, 6))
for field_T in [1, 5, 10]:
result = calculate_spectrum(molecule_parameters, NMRCalculationParameters(field_T=field_T))
ax.plot(result.spectrum.omegas_ppm, result.spectrum.intensity, label=f"B={field_T}T")
plt.legend()
ax.set_xlabel(r"$\delta$ [ppm]")
ax.set_ylabel("Intensity, arb. units")
ax.set_title(f"Spectrum of {molecule_name}")
plt.show()
After starting your server your HQ$ balance will be debited until you shutdown the server.
After 6 hours of inactivety we will automatically shut down your server and stop debiting your HQ$ balance.
To shutdown the server click File-->Hub Control Panel-->Stop My Server. This will shutdown your server
and your HQ$ balance will no longer be debited.