Fast molecular dynamics trajectory analysis powered by Zig

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N283T

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Project description

pyztraj

Fast molecular dynamics trajectory analysis powered by Zig.

Installation

From PyPI (recommended)

pip install pyztraj
# or
uv pip install pyztraj

Pre-built wheels are available for Linux (x86_64/aarch64), macOS (x86_64/ARM64), and Windows (amd64) with Python 3.11–3.13.

From source

Requires Zig 0.15.2+.

git clone https://github.com/N283T/ztraj.git
cd ztraj/python
pip install .

Usage

import pyztraj

# Load a PDB structure
struct = pyztraj.load_pdb("structure.pdb")

# Compute pairwise distances
distances = pyztraj.compute_distances(struct.coords, pairs)

# Stream XTC trajectory frames
with pyztraj.open_xtc("trajectory.xtc", struct.n_atoms) as reader:
    for frame in reader:
        rg = pyztraj.compute_rg(frame.coords, struct.masses)

Project details

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N283T

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Release history Release notifications | RSS feed

0.7.0

Apr 26, 2026

This version

0.6.2

Apr 13, 2026

0.6.1

Apr 13, 2026

0.6.0

Mar 29, 2026

0.5.1

Mar 26, 2026

0.5.0

Mar 26, 2026

0.4.2

Mar 25, 2026

0.4.1

Mar 24, 2026

0.3.0

Mar 20, 2026

0.2.0

Mar 19, 2026

0.1.0

Mar 18, 2026

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