| Name | ase JSON |
| Version |
3.23.0
JSON |
| download |
| home_page | None |
| Summary | Atomic Simulation Environment |
| upload_time | 2024-05-31 20:17:40 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | LGPLv2.1+ |
| keywords |
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| VCS |
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| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
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| 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_ 3.8 or later
* NumPy_ (base N-dimensional array package)
* SciPy_ (library for scientific computing)
* Matplotlib_ (2D Plotting)
Optional:
* Flask (for ase.db web-interface)
* spglib_ (for symmetry operations)
Installation
------------
To install the latest release:
::
pip install ase
To install the development version:
::
pip install git+https://gitlab.com/ase/ase.git
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_
* Chat: Join the ``#ase`` channel on Matrix_, also accessible via the Element_ webclient.
* There is an `ASE forum <https://matsci.org/c/ase/36>`_ on
the `Materials Science Community Forum <https://matsci.org/>`_.
Feel free to create Merge Requests and Issues on our GitLab page:
https://gitlab.com/ase/ase
For regular support, please use the mailing list or chat rather than GitLab.
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/
.. _spglib: https://github.com/spglib/spglib
.. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
.. _Matrix: https://matrix.to/#/!JEiuNJLuxedbohAOuH:matrix.org
.. _Element: https://app.element.io/#/room/#ase:matrix.org
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"description": "Atomic Simulation Environment\n=============================\n\nASE is a set of tools and Python modules for setting up, manipulating,\nrunning, visualizing and analyzing atomistic simulations.\n\nWebpage: http://wiki.fysik.dtu.dk/ase\n\n\nRequirements\n------------\n\n* Python_ 3.8 or later\n* NumPy_ (base N-dimensional array package)\n* SciPy_ (library for scientific computing)\n* Matplotlib_ (2D Plotting)\n\nOptional:\n\n* Flask (for ase.db web-interface)\n* spglib_ (for symmetry operations)\n\nInstallation\n------------\n\nTo install the latest release:\n\n::\n\n pip install ase\n\nTo install the development version:\n\n::\n\n pip install git+https://gitlab.com/ase/ase.git\n\nTesting\n-------\n\nPlease run the tests::\n\n $ ase test # takes 1 min.\n\nand send us the output if there are failing tests.\n\n\nContact\n-------\n\n* Mailing list: ase-users_\n\n* Chat: Join the ``#ase`` channel on Matrix_, also accessible via the Element_ webclient.\n\n* There is an `ASE forum <https://matsci.org/c/ase/36>`_ on\n the `Materials Science Community Forum <https://matsci.org/>`_.\n\nFeel free to create Merge Requests and Issues on our GitLab page:\nhttps://gitlab.com/ase/ase\n\nFor regular support, please use the mailing list or chat rather than GitLab.\n\n\nExample\n-------\n\nGeometry optimization of hydrogen molecule with NWChem:\n\n>>> from ase import Atoms\n>>> from ase.optimize import BFGS\n>>> from ase.calculators.nwchem import NWChem\n>>> from ase.io import write\n>>> h2 = Atoms('H2',\n positions=[[0, 0, 0],\n [0, 0, 0.7]])\n>>> h2.calc = NWChem(xc='PBE')\n>>> opt = BFGS(h2, trajectory='h2.traj')\n>>> opt.run(fmax=0.02)\nBFGS: 0 19:10:49 -31.435229 2.2691\nBFGS: 1 19:10:50 -31.490773 0.3740\nBFGS: 2 19:10:50 -31.492791 0.0630\nBFGS: 3 19:10:51 -31.492848 0.0023\n>>> write('H2.xyz', h2)\n>>> h2.get_potential_energy() # ASE's units are eV and Ang\n-31.492847800329216\n\nThis example requires NWChem to be installed.\n\n::\n\n $ ase gui h2.traj\n\n\n.. _Python: http://www.python.org/\n.. _NumPy: http://docs.scipy.org/doc/numpy/reference/\n.. _SciPy: http://docs.scipy.org/doc/scipy/reference/\n.. _Matplotlib: http://matplotlib.org/\n.. _spglib: https://github.com/spglib/spglib\n.. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users\n.. _Matrix: https://matrix.to/#/!JEiuNJLuxedbohAOuH:matrix.org\n.. _Element: https://app.element.io/#/room/#ase:matrix.org\n",
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