hqstage 0.9.3

HQStage is a lightweight tool for installing and using HQS software.

Readme

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.

Installation

Prerequisites

• Python 3.10+
• macOS/Linux
• Account on https://cloud.quantumsimulations.de
• Get a free trial license at https://cloud.quantumsimulations.de/licenses
• Proceed with installation

pip install hqstage
hqstage init

Free trial

To get started with your first quantum computing use case request a free trial. This free trial will add the HQS Spectrum Tools to your account which we will use to run our first example use case: a NMR spectrum prediction.

Running your first use case example: NMR

Install the requried modules

hqstage install ipython jupyter matplotlib mkl hqs_spectrum_tools

and open an ipython interpreter:

ipython

Now, copy paste the following code snippet:

from hqs_nmr_parameters import examples
from hqs_nmr import NMRCalculationParameters, calculate_spectrum
from matplotlib import pyplot as plt
from rdkit.Chem import Draw, MolFromMolBlock
print(f"Available moleucules: {examples.molecules.keys}")
molecule_name = '1,2,4-trichlorobenzene'
molecule_parameters = examples.molecules[molecule_name]
rdkit_mol = MolFromMolBlock(molecule_parameters.structures["Molfile"].content)
mol_image = Draw.MolToImage(rdkit_mol)
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}")
ax_image = fig.add_axes(
    [0.1,
    0.6,
    0.25,
    0.25]
)
ax_image.imshow(mol_image)
ax_image.axis('off')
plt.show()

Downloading and using our examples

Download the use-case and spectrum examples

mkdir -p ~/HQStage/Examples
hqstage download-examples --download-dir ~/HQStage/Examples
jupyter lab --notebook-dir ~/HQStage/Examples

This will open jupyter lab in the folder where we have downladed the HQStage examples in. Fell free to explore the examples andadjust to your needs or continue reading more about our use cases

User documentation

User documentation is available on https://docs.cloud.quantumsimulations.de