Installation

MolPy is a pure Python package. Install it with pip:

pip install molcrafts-molpy

Optional dependencies (extras)

MolPy keeps the core lightweight. Install extras when you need integrations or documentation tooling:

Group	Command	When to use
All	pip install molcrafts-molpy[all]	Everything below
Dev	pip install molcrafts-molpy[dev]	Tests, coverage, tooling
Docs	pip install molcrafts-molpy[doc]	Build documentation locally

Nightly builds

Bleeding-edge snapshots are published to a separate PyPI project, molcrafts-molpy-nightly, on every push to the nightly branch. Each build is versioned X.Y.Z.devN (a PEP 440 dev release), so you opt in with --pre:

pip install --pre molcrafts-molpy-nightly

The nightly package imports as molpy, exactly like the stable one — which means the two cannot be installed at the same time (the same trade-off as tensorflow vs tf-nightly). Uninstall molcrafts-molpy first, or use a dedicated virtual environment for nightly testing.

Verify installation

Run a tiny import check to confirm the package is available and see where it is installed.

import molpy as mp

print("MolPy:", mp.version)
print("Released on:", mp.release_date)

Next steps

• Continue with the Quickstart to build, type, and export your first system.
• Read Core Concepts to understand why MolPy's data model is split into graph (Atomistic) vs arrays (Frame).
• Continue with Concepts for the object model, or jump into Guides for larger, task-oriented workflows.