nanohub-results

Python library to interact with the NanoHUB Results API. This library provides a Pythonic interface for searching, filtering, and downloading simulation results from NanoHUB tools.

Features

• Pythonic Query Builder: Fluent interface with method chaining
• Field Validation: Automatic validation against tool schemas
• Operation Validation: Only valid operations (=, !=, >, <, >=, <=, like, in)
• Pagination: Automatic iteration over large result sets
• Complete API Coverage: Access to all dbexplorer and download endpoints

Installation

cd nanohub-results
pip install .

Quick Start

import nanohubremote as nr
from nanohubresults import Results

# Initialize session with authentication
auth_data = {
    "grant_type": "personal_token",
    "token": "your_token_here"
}
session = nr.Session(auth_data, url="https://nanohub.org/api")
results = Results(session)

# Get list of available tools
tools = results.get_tools(simtool=False)
print(tools)

# Search for results using the Query builder
response = results.query("2dfets") \
    .filter("output.Id", ">", 1e-6) \
    .select("output.Id", "output.Vt") \
    .limit(10) \
    .execute()

print(response)

Available Tools

Some example tools available on NanoHUB:

Rappture Tools:

• 2dfets - 2D FET I-V characteristics simulator
• 1dphononbte - 1D Phonon BTE Solver for heat transport
• abinit - DFT calculations for molecules and periodic solids
• 1dchainmd - 1D Chain Dispersions
• 1dfdmht - 1D Finite Different Method Heat Transfer
• 2dmatstacks - Electrostatic Properties of Layered 2D Materials
• adept - Solar cell and semiconductor device modeling
• advte - Advanced Thermoelectric Power Generation

Sim2L Tools:

• alphafold231 - AlphaFold 2.3.1 protein structure prediction
• cellrelaxdft - Cell Relax DFT calculations
• elasticdft - Elastic Constants with DFT
• gaussianthermo - First-Principles Thermochemical Dataset

Usage Examples

1. List Available Tools

# Get all simulation tools
tools = results.get_tools(simtool=True)
for tool in tools['results']:
    print(f"{tool['tool_name']}: {tool['title']}")

2. Get Tool Schema

# Get detailed schema for a tool
schema = results.get_tool_detail("2dfets")
print(schema)

3. Search with Filters

# Search with multiple filters
query = results.query("1dphononbte") \
    .filter("input.acoustic_length", ">", 1) \
    .filter("output.temperature", ">", 300) \
    .select("input.acoustic_length", "output.temperature", "output.heat_flux") \
    .sort("output.temperature", asc=True) \
    .limit(20)

response = query.execute()

4. Pagination

# Iterate over all results
for result in results.query("abinit") \
        .filter("output.energy", "<", 0) \
        .select("output.energy", "output.forces") \
        .paginate(per_page=50):
    print(result)

5. Download Files

# Download a specific output field
file_content = results.download(
    tool="abinit",
    squid="simulation_id_here",
    field="output.wavefunction"
)

with open("wavefunction.dat", "wb") as f:
    f.write(file_content)

Testing Without Installation

All examples include path configuration for testing without installation:

cd examples
python3 01_basic_search.py

API Reference

Results Class

query(tool, simtool=False)

Create a Query builder for a tool.

get_tools(simtool=False, description_active=False)

Get list of available tools.

get_tool_detail(tool, revision=0, simtool=False)

Get tool schema and metadata.

search(tool, filters, results_fields, ...)

Direct search (or use Query builder).

download(tool, squid, field=None, ...)

Download files or output fields.

Query Class

Methods (all return self for chaining):

• filter(field, op, value) - Add filter condition
• select(*fields) - Specify fields to return
• limit(limit) - Set result limit
• offset(offset) - Set pagination offset
• sort(field, asc=True) - Set sort order
• execute() - Execute the query
• paginate(per_page=50) - Iterate over all results

Valid Operations

• = - Equal
• != - Not equal
• > - Greater than
• < - Less than
• >= - Greater than or equal
• <= - Less than or equal
• like - Pattern matching
• in - In list

Examples Directory

See the examples/ directory for complete examples:

• 01_basic_search.py - Basic query usage
• 02_advanced_filtering.py - Multiple filters and sorting
• 03_downloading_files.py - File downloads
• 04_pagination.py - Automatic pagination

License

See LICENSE file for details.