colabfit-kit

library0.0.10pypypiunverified

A Python library for loading, transforming, and managing training datasets for interatomic potentials (e.g., materials science, DFT data). Current version 0.0.10, requires Python >=3.10. Early-stage development, breaking changes are likely.

ai-ml data

pip install colabfit-kit

package ↗homepage ↗

INSTALL

IMPORT

SIG · COLABFIT-KIT

colabfit-kit

ai-mlpythonv0.0.10

Install

69.2s avg

Import

—

Disk

1510MB

Pass rate

4/ 10

Env Coverage4 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v0.0.10 · 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

✓ 71.8s

py 3.11

✕ build_error

✓ 71.1s

py 3.12

✕ build_error

✓ 66.2s

py 3.13

✕ build_error

✓ 67.8s

py 3.9

✕ build_error

1510MB installed

● package 1510MB

Code

Verified usage

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

Dataset

✓ from colabfit import Dataset

✗ from colabfit.kit import Dataset

Loads an extended XYZ file into a Dataset and filters entries that have an 'energy' property.

from colabfit.kit import Dataset # Load an example dataset (replace with your file path) ds = Dataset.from_file('path/to/extxyz', format='extxyz') print(ds) # Filter by property ds_filtered = ds.filter({'energy': {'$exists': True}}) print(len(ds_filtered))

Debug

Known issues

breakingAlpha version – API is unstable. Expect breaking changes without deprecation warnings between minor versions.

fix

Pin to exact version and test after upgrades. Monitor GitHub releases.

affects: <=0.0.10

gotchaThe correct import path is `colabfit.kit`, not `colabfit`. Using `import colabfit` will import a different namespace (usually empty or a different package).

fix

Always use `from colabfit.kit import ...`.

affects: all

gotchaFile format support is limited. The `from_file` method may raise `ValueError` for unsupported formats. Known supported formats: extxyz, POSCAR, .xyz (with restrictions).

fix

Check documentation for supported formats or convert files to extxyz.

affects: all

Upgrade

Version history

0.0.10latest on PyPI · released Oct 1, 2025

Audit

Dependencies

aserequiredUsed for atomic structure manipulation

pymongooptionalOptional database support for dataset storage

Agent activity

14 hits · last 30 days

node

Amazon

OpenAI (training)

Resources

packagehttps://pypi.org/project/colabfit-kit/ ↗

homepagehttp://colabfit.org ↗