tblite

library0.6.0pypypiunverified

Tblite is a lightweight Python interface to the tblite C++ library, providing fast and efficient tight-binding calculations for quantum chemistry and materials science. It allows users to perform energy, force, and other property calculations for molecular systems. The current version is 0.5.0, and it maintains a regular release cadence, with API changes detailed in release notes.

ai-ml data

pip install tblite numpy

github ↗package ↗homepage ↗docs ↗

INSTALL

IMPORT

SIG · TBLITE

tblite

ai-mlpythonv0.6.0

Install

4.6s avg

Import

256ms

Disk

106MB

Pass rate

5/ 10

Env Coverage5 / 10

glibc

3.9–3.13

musl

3.9–3.13

Install & Compatibility

Where this runs

tested against v0.6.0 · 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 3.10–3.910 runs

build_error

glibc

py 3.10–3.910 runs

installs and imports cleanly · install 4.6s · import 0.256s · 104MB

106MB installed

● package 106MB

Code

Verified usage

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

Calculator

✓ from tblite.interface import Calculator

Initializes a `Calculator` for a specified tight-binding method, defines a simple H2 molecule, and performs an energy and force calculation, accessing results from the returned dictionary. Also shows an example with an explicit charge.

import numpy as np from tblite.interface import Calculator # Define the molecule species = ["H", "H"] positions = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 0.7]]) # Initialize the calculator with a specific method # Available methods include GFN1-xTB, GFN2-xTB, GFN-FF, etc. # Check official docs for a complete list. calc = Calculator(method="GFN2-xTB") # Perform the calculation result = calc.calculate(species, positions) # Access results from the dictionary print(f"Total energy: {result['energy']} Hartree") print(f"Forces (Hartree/Bohr):\n{result['forces']}") # Example with optional charge (default is 0) calc_charged = Calculator(method="GFN2-xTB") charged_result = calc_charged.calculate(species, positions, charge=1) print(f"Charged system energy: {charged_result['energy']} Hartree")

Debug

Known issues

breakingThe `calculate` method's return type changed from a tuple to a dictionary in v0.4.0. Direct unpacking or attribute access (e.g., `result.energy`) will fail.

fix

Update your code to access results via dictionary keys: `result = calc.calculate(...); energy = result['energy']`. Check the documentation for available keys.

affects: >=0.4.0

gotchaThe `Calculator` constructor requires a valid `method` string (e.g., 'GFN2-xTB'). Using an unknown or misspelled method name will lead to a `ValueError`.

fix

Ensure the `method` string exactly matches one of the supported methods listed in the tblite documentation. Common methods include 'GFN1-xTB', 'GFN2-xTB', 'GFN-FF'.

affects: all

gotchaMolecular positions must be provided as a NumPy array. Passing a standard Python list of lists will result in a `TypeError`.

fix

Convert your list of positions to a NumPy array before passing it to `calc.calculate`: `positions = np.array([[x1, y1, z1], ...])`.

affects: all

Upgrade

Version history

0.6.0latest on PyPI · released May 16, 2026

Audit

Dependencies

numpyrequiredRequired for array manipulations, particularly for molecular positions.

scipyrequiredUsed for certain numerical operations within the tight-binding calculations.

Agent activity

11 hits · last 30 days

node

OpenAI (training)

Resources

githubhttps://github.com/tblite/tblite ↗

packagehttps://pypi.org/project/tblite/ ↗

homepagehttps://tblite.readthedocs.io ↗

docshttps://tblite.readthedocs.io ↗