ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.
Webpage: http://wiki.fysik.dtu.dk/ase
Requirements
Python 3.5 or later
NumPy (base N-dimensional array package)
SciPy (library for scientific computing)
Optional:
For ASE’s GUI: Matplotlib (2D Plotting)
tkinter (for ase.gui)
Flask (for ase.db web-interface)
Installation
Add ~/ase to your $PYTHONPATH environment variable and add ~/ase/bin to $PATH (assuming ~/ase is where your ASE folder is).
Testing
Please run the tests:
$ ase test # takes 1 min.
and send us the output if there are failing tests.
Contact
Please send us bug-reports, patches, code, ideas and questions.
Example
Geometry optimization of hydrogen molecule with NWChem:
>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.calculators.nwchem import NWChem
>>> from ase.io import write
>>> h2 = Atoms('H2',
positions=[[0, 0, 0],
[0, 0, 0.7]])
>>> h2.calc = NWChem(xc='PBE')
>>> opt = BFGS(h2, trajectory='h2.traj')
>>> opt.run(fmax=0.02)
BFGS: 0 19:10:49 -31.435229 2.2691
BFGS: 1 19:10:50 -31.490773 0.3740
BFGS: 2 19:10:50 -31.492791 0.0630
BFGS: 3 19:10:51 -31.492848 0.0023
>>> write('H2.xyz', h2)
>>> h2.get_potential_energy() # ASE's units are eV and Ang
-31.492847800329216
This example requires NWChem to be installed.
$ ase gui h2.traj
3 maintainers
Release files for ase 3.19.3
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ase-3.19.3.tar.gz | 1.9 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ase-3.19.3-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 4.0 MB
Release files / ase-3.19.3.tar.gz
| Download URL | ase-3.19.3.tar.gz |
|---|---|
| Size | 1.9 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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|
Release files / ase-3.19.3-py3-none-any.whl
| Download URL | ase-3.19.3-py3-none-any.whl |
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| Size | 2.1 MB |
| Tags | Python 3 |
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| Uploaded via |
twine/3.2.0 pkginfo/1.4.2 requests/2.22.0 setuptools/49.3.0 requests-toolbelt/0.8.0 tqdm/4.30.0 CPython/3.8.2
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