matscipy

library1.2.0pypypi✓ verified 80d ago

Matscipy is a collection of generic Python tools for materials science, building upon popular scientific computing libraries like NumPy, SciPy, and especially ASE (Atomic Simulation Environment). It provides modules for elasticity, surface generation, structure manipulation, and I/O operations for materials data. The current version is 1.2.0, and the project maintains an active development pace with multiple releases per year.

data ai-ml

pip install matscipy

github ↗package ↗docs ↗changelog ↗

INSTALL

IMPORT

SIG · MATSCIPY

matscipy

datapythonv1.2.0

Install

13.1s avg

Import

—

Disk

351MB

Pass rate

10/ 10

Env Coverage10 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v1.2.0 · 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

py 3.10–3.920 runs

installs and imports cleanly · install 0.0s · import 0.000s · 347.9MB

glibc

py 3.10–3.920 runs

installs and imports cleanly · install 13.1s · import 0.000s · 331MB

351MB installed

● package 351MB

Code

Verified usage

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

has_parameter

✓ from matscipy import has_parameter

✗ from matscipy import fcc111

logger

✓ from matscipy import logger

parameter

✓ from matscipy import parameter

This quickstart demonstrates how to create a simple crystal surface using `matscipy.surface.fcc111`. The generated `slab` object is an `ase.Atoms` object, which is the standard data structure used throughout Matscipy and ASE for representing atomic systems.

from matscipy.surface import fcc111 from matscipy.structure import view # Optional for visualization # Create an Aluminum (111) slab using matscipy's surface module slab = fcc111('Al', size=(2,2,3), vacuum=10.0, a=4.05) print(f"Created an Al(111) slab with {len(slab)} atoms.") print(f"Cell dimensions: {slab.get_cell()}") # The 'slab' object is an ase.Atoms object, compatible with ASE and other matscipy functions. # To view the structure interactively (requires optional 'nglview' or 'ase gui' installation): # view(slab)

Debug

Known issues

gotchaMatscipy heavily relies on the Atomic Simulation Environment (ASE) for handling atomistic structures. Users should be familiar with `ase.Atoms` objects and their methods, as many Matscipy functions expect or return these objects.

fix

Refer to the ASE documentation (`wiki.fysik.dtu.dk/ase`) for understanding `ase.Atoms` objects and their manipulation.

affects: All versions

gotchaSome visualization functions, such as `matscipy.structure.view`, require optional dependencies (e.g., `nglview` for interactive Jupyter notebooks or `ase gui` for a standalone viewer). Without these, the functions may raise an `ImportError` or fail silently.

fix

Install the necessary visualization backend, e.g., `pip install nglview` for Jupyter interactive viewing.

affects: All versions

gotchaWhile Matscipy strives for API stability, subtle behavior changes might occur due to updates in its core dependency, ASE. Ensure that your ASE version is compatible with the Matscipy version you are using, especially when upgrading.

fix

Regularly check Matscipy's release notes and documentation for recommended or tested ASE versions. If encountering unexpected behavior, try updating or pinning ASE to a known compatible version.

affects: All versions

Upgrade

Version history

1.2.0latest on PyPI · released Nov 20, 2025

Audit

Dependencies

numpyrequiredFundamental numerical computing

scipyrequiredScientific computing tools

matplotlibrequiredPlotting and visualization

aserequiredAtomic Simulation Environment, core for atomistic structures

h5pyrequiredHDF5 file format support, common for large datasets

tqdmrequiredProgress bars for iterations