Registry / ai-ml / nvalchemi-toolkit-ops

nvalchemi-toolkit-ops

library0.3.1pypypi✓ verified 82d ago

NVALCHEMY Toolkit Ops (pypi: `nvalchemi-toolkit-ops`) is a Python library providing high-performance NVIDIA Warp primitives for GPU-enabled computational chemistry and atomistic simulation workflows. It leverages NVIDIA Warp for accelerated calculations. As of version 0.3.1, it is under active development with frequent minor and patch releases, often introducing new features and refactorings.

ai-ml data

pip install nvalchemi-toolkit-ops

package ↗

INSTALL

IMPORT

SIG · NVALCHEMI-TOOLKIT-

nvalchemi-toolkit-ops

ai-mlpythonv0.3.1

Install

7.5s avg

Import

—

Disk

461MB

Pass rate

3/ 10

Env Coverage3 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v0.3.1 · pip install

no network on importno background threads

Install × environment matrix

Each cell = how many times install + import succeeded across repeated harness runs. Partial = flaky.
glibc = Debian/Ubuntu slim · musl = Alpine Linux

musl

glibc

py 3.10

✕ build_error

py 3.11

✕ build_error

✓ 7.65s

py 3.12

✕ build_error

✓ 7.6s

py 3.13

✕ build_error

✓ 7.3s

py 3.9

✕ build_error

461MB installed

● package 461MB

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

✓ from nvalchemiops import wp

✗ from toolkit_ops.mol_geom import get_bond_length

This quickstart demonstrates calculating a bond length using `toolkit_ops.mol_geom.get_bond_length`. It initializes NVIDIA Warp, converts a NumPy array of atomic positions to a Warp array, and then performs the calculation. An NVIDIA GPU and CUDA are required for `wp.init()` to succeed.

import warp as wp from toolkit_ops.mol_geom import get_bond_length import numpy as np # Initialize Warp (requires an NVIDIA GPU and CUDA setup) try: wp.init() except Exception as e: print(f"Warning: Could not initialize Warp. GPU operations will fail: {e}") # In a real application, you might exit or provide fallback CPU logic here. # Example usage: positions_np = np.array([ [0.0, 0.0, 0.0], [1.0, 0.0, 0.0] ], dtype=np.float32) # Convert numpy array to Warp array positions = wp.array(positions_np, dtype=wp.vec3) # Calculate bond length bond_length = get_bond_length(positions, index_0=0, index_1=1) print(f"Calculated bond length: {bond_length.numpy()}")

Debug

Known issues

breakingBreaking changes are frequent in 0.x.x releases. Version 0.3.0 introduced a restructuring into the `nvalchemy` namespace, and 0.2.0 removed `WarpFFModel` and `WarpNNModel`.

fix

Always consult the `CHANGELOG.md` or official documentation when upgrading minor versions. Update import paths and API calls accordingly.

affects: <0.3.0

gotchaNVALCHEMY Toolkit Ops requires an NVIDIA GPU with CUDA installed and properly configured, along with the `nvidia-warp-core` package.

fix

Ensure `pip install nvidia-warp-core` is run and your system has a compatible NVIDIA GPU and CUDA toolkit installed. `wp.init()` must execute successfully before using Warp primitives.

affects: All

gotchaPython version compatibility is strict. The library currently requires Python >=3.11 and <3.15.

fix

Use a Python environment that satisfies `Python>=3.11,<3.15` to avoid installation and runtime issues.

affects: All

gotchaDirect NumPy arrays are not supported as input for most `toolkit_ops` functions. Inputs must first be converted to Warp arrays (e.g., `wp.array(...)`).

fix

Convert NumPy arrays to `warp.array` instances with the appropriate `dtype` (e.g., `wp.vec3`, `wp.float32`) before passing them to `toolkit_ops` functions.

affects: All

Upgrade

Version history

0.3.1latest on PyPI · released Apr 14, 2026

Audit

Dependencies

nvidia-warp-corerequiredCore dependency for Warp GPU computations. Must be installed separately.

Agent activity

11 hits · last 30 days

node

Resources

packagehttps://pypi.org/project/nvalchemi-toolkit-ops/ ↗