metatomic-ase
ASE integration for metatomic models.
This package allows you to use metatomic models as ASE
Calculator, integrating with any workflow based on ASE.
Installation
pip install metatomic-ase
Usage
import ase.io
from metatomic_ase import MetatomicCalculator
# load atoms
atoms = ase.io.read("...")
# create a calculator from a saved .pt model
atoms.calc = MetatomicCalculator("model.pt", device="cuda")
# from here, all the normal ASE functionality is available
print(atoms.get_forces())
print(atoms.get_potential_energies())
For full documentation, see the ASE engine page in metatomic documentation.
Release files for metatomic-ase 0.1.4
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| metatomic_ase-0.1.4.tar.gz | 24.1 kB | Without provenance | Details for metatomic_ase-0.1.4.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| metatomic_ase-0.1.4-py3-none-any.whl | Python 3 | none | any | Details for metatomic_ase-0.1.4-py3-none-any.whl |
Total release size: 46.6 kB
Release files / metatomic_ase-0.1.4.tar.gz
| Download URL | metatomic_ase-0.1.4.tar.gz |
|---|---|
| Size | 24.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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No |
| Uploaded via |
twine/6.2.0 CPython/3.14.4
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Release files / metatomic_ase-0.1.4-py3-none-any.whl
| Download URL | metatomic_ase-0.1.4-py3-none-any.whl |
|---|---|
| Size | 22.5 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.14.4
|
Security for metatomic-ase 0.1.4
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