| Name | ase JSON |
| Version |
3.22.1
JSON |
| download |
| home_page | https://wiki.fysik.dtu.dk/ase |
| Summary | Atomic Simulation Environment |
| upload_time | 2021-12-01 12:51:29 |
| maintainer | ASE-community |
| docs_url | None |
| author | |
| requires_python | >=3.6 |
| license | LGPLv2.1+ |
| keywords |
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
Atomic Simulation Environment
=============================
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_ 3.6 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
-------
* Mailing list: ase-users_
* IRC_: #ase on freenode.net
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
.. _Python: http://www.python.org/
.. _NumPy: http://docs.scipy.org/doc/numpy/reference/
.. _SciPy: http://docs.scipy.org/doc/scipy/reference/
.. _Matplotlib: http://matplotlib.org/
.. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
.. _IRC: http://webchat.freenode.net/?randomnick=0&channels=ase
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