inductiva 0.3.5

Python client for the Inductiva API

Inductiva API Python client

Inductiva is a Python package for executing large-scale simulations of physical systems directly in the cloud.

Inductiva API offers distinct advantages:

• 🔄 It consolidates various simulation domains, including fluid and molecular dynamics, plasmas, and structural mechanics, under a single unified entry point.
• 📦 Eliminates the need for installing and managing complex simulation software and corresponding dependencies.
• 🚀 Allows running hundreds or even thousands of simulations concurrently, with no coding.
• 💽 Automatically optimizes hardware configurations for each type of simulation (e.g., CPU vs. GPU, appropriate number of CPU cores, RAM, etc.).
• 🐍 With Inductiva API, you are not limited to a pre-defined GUI or intricate configuration languages and scripts. Instead, you write small python programs that seamlessly integrate with your existing codebase and ML framework.

Installation

Inductiva package is simple to install, just run on your terminal:

pip install --upgrade inductiva

This will provide the core functionalities of the API, which allows you to submit jobs, control machines and run simulations. To use the visualization and post-processing tools, you need to install additional optional dependencies specific to different scientific domains: molecules_extra, fluids_extra or coastal_extra. For example, for fluid dynamics:

pip install --upgrade "inductiva[fluids_extra]"

If you have issues with the installation, check the Installation troubleshooting for more information.

API access tokens

Please request API token and add the following line to your code:

import inductiva

inductiva.api_key = "YOUR_API_KEY"

And you are good to go! You can start exploring our tutorial notebooks.

Pre-built Simulation Scenarios

Inductiva API contains pre-built simulation scenarios that define physical systems of interest ready to simulate. Users can choose some parameters and configure the system according to their needs, run the simulation using the most adequate resources and visualize the results.

WindTunnel Example

To run this simulation you just need the default installation of the Inductiva package. To visualize the results (second code snippet), the extra dependencies for fluid dynamics are required (see above).

import inductiva

inductiva.api_key = "YOUR_API_KEY"

# Url to a test object in Inductiva Github repository
vehicle_url = "https://raw.githubusercontent.com/inductiva/inductiva/main" \
              "/resources/vehicle.obj"
vehicle_path = inductiva.utils.files.download_from_url(vehicle_url)

# Initialize the scenario
scenario = inductiva.fluids.WindTunnel(
    flow_velocity=[30, 0, 0],
    domain={"x": [-5, 15], "y": [-5, 5], "z": [0, 8]})

# Run a simulation
task = scenario.simulate(
    object_path=vehicle_path, num_iterations=50, resolution="low")

# Download the simulation output to your local machine.
output = task.get_output()

# Render the results
pressure_field = output.get_object_pressure_field()
pressure_field.render()

Available Simulation Scenarios

These are the currently available scenarios:

Scenario	Visualization
Protein Solvation
Coastal Area
Wind Tunnel
Fluid Tank

Simulators

Inductiva API has available several open-source simulators ready to use. Users familiar with the simulators can easily start running simulations with their previously prepared simulation configuration files. In this way, they can take advantage of performant hardware to speed up their simulation and exploration.

The simulators we provide are all open-source and have their own dedicated documentation.

Currently, we have available the following simulators:

• SPlisHSPlasH
• DualSPHysics
• OpenFOAM
• SWASH
• XBeach
• GROMACS

If you would like other simulators to be added, contact us at [e-mail].

Example

Example of how to use the simulators:

import inductiva

input_dir = inductiva.utils.files.download_from_url(
    "https://storage.googleapis.com/inductiva-api-demo-files/"
    "dualsph-flow-cylinder.zip"
)

simulator = inductiva.simulators.DualSPHysics()

output_dir = simulator.run(input_dir=input_dir)

The user must specify the input directory containing the files to run the simulation. In the above example, a directory with the configuration of a simulation is downloaded, and passed as argument to the simulator call.

Find more examples of simulations in the tutorials section.

Async API

Up until now, all examples have run synchronously, which allows users to get feedback while the simulation is running. However, this is not always the best option. For example, if the user wants to run a large number of simulations, it is better to run them asynchronously. This way, the user can launch all the simulations and then check the results when they are ready.

Let's look at an example using the wind tunnel scenario:

from inductiva import fluids

# Initialize scenario with defaults
scenario = fluids.WindTunnel()

# Url to a test object in Inductiva Github repository
vehicle_url = "https://raw.githubusercontent.com/inductiva/inductiva/main" \
              "/resources/vehicle.obj"
vehicle_path = inductiva.utils.files.download_from_url(vehicle_url)

# Run simulation
task = scenario.simulate(object_path=vehicle_path,
                         run_async=True)

# Blocking call to obtain the results
output = task.get_output()

In this way, the simulation is launched asynchronously and the user can continue with other tasks. When the user wants to retrieve the results, they can do so by calling the get_output() method. This method will block until the results are ready.

Running simulations asynchronously allows users to launch multiple simulations in parallel. Let's look at an example:

from inductiva import fluids

vehicle_url = "https://raw.githubusercontent.com/inductiva/inductiva/main" \
              "/resources/vehicle.obj"
vehicle_path = inductiva.utils.files.download_from_url(vehicle_url)

task_list = []
velocity_list=[1, 10, 20, 30, 40]
for velocity in velocity_list:
  scenario = fluids.WindTunnel(flow_velocity=[velocity, 0, 0])
  task = scenario.simulate(object_path=vehicle_path, run_async=True)
  task_list.append(task)

All of the simulations will be launched in one go. The user can check the status of the simulations and retrieve the results when they are ready. Check the FAQ section for more information on how to do this.

More info:

• Managing submitted tasks
• Managing computation resources

Installation troubleshooting

Why can't I install the optional packages?

Depending on your shell, you may encounter issues when trying to install optional packages such as inductiva[molecules_extra]. This is because certain shells interpret brackets, like those in [molecules_extra], in a special way. To prevent any misinterpretation or errors, enclose the package name and its extras in double quotes. To ensure a successful installation, please use the following command:

pip install --upgrade "inductiva[molecules_extra]"

Why can't I install Inductiva package?

If installing the package failed, you can retry it on a new Python virtual environment. A virtual environment allows you to have a fresh Python environment with isolated dependencies. In your shell, run:

python -m venv <venv>

In that command, you should replace <venv> with the path (e.g., .venv) in which you would like to create the environment. Then, to activate the environment (again, correctly replacing <venv>), run:

For bash/zsh:

source <venv>/bin/activate

For cmd.exe (Windows):

<venv>\Scripts\activate.bat

For PowerShell (Windows):

<venv>\Scripts\Activate.ps1

After activating the virtual environment, you can install the package as described below:

pip install --upgrade inductiva