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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

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.