Metadata-Version: 1.1
Name: aseqe
Version: 0.3.4
Summary: Python API for the Quantum Espresso software
Home-page: https://github.com/lmmentel/ase-espresso
Author: Lukasz Mentel
Author-email: lmmentel@gmail.com
License: GPLv3
Description: ============
        ase-espresso
        ============
        
        |Documentation|
        
        `ase-espresso <https://github.com/lmmentel/ase-espresso>`__ provides a
        Python interface compatible with `Atomic Simulation Environment
        (ASE) <https://wiki.fysik.dtu.dk/ase/index.html>`__ for managing
        calculations with the `Quantum
        Espresso <http://www.quantum-espresso.org/>`__ code.
        
        This is a fork from `vossjo <https://github.com/vossjo/ase-espresso>`__
        that offers a lot of improvements over the original version, the most
        important ones include:
        
        -  the files were restructured into a python package
        -  a ``setup.py`` file was introduced to allow installation through
           `pip <https://pip.pypa.io/en/stable/>`__ or
           `setuptools <https://pypi.python.org/pypi/setuptools>`__
        -  configuration for the documentation is provided through
           `sphinx <http://www.sphinx-doc.org/en/stable/>`__ and a lot of
           docstrings were updated
        -  the ``site.cfg`` is obsolete now, and no additional configuration is
           required, the functionality is replaced by a new ``SiteConfig`` class
           that dynamically gathers information about the execution environment
        -  the old ``espresso`` class is now split into two: ``Espresso``
           preserving the standard functionality and ``iEspresso`` responsible
           for dynamic/interactive jobs with a custom version of pw.x
        -  changes were made to establish python 3.x compatibility
        -  the ``Espresso`` class were restructured according to
           `ase <https://wiki.fysik.dtu.dk/ase/index.html>`__ guidelines
           regarding calculator objects to support full compatibility with
           `ase <https://wiki.fysik.dtu.dk/ase/index.html>`__
        -  most of the system calls are now handled by
           `pexpect <https://pexpect.readthedocs.io/en/stable>`__ and
           `subprocess <https://docs.python.org/2/library/subprocess.html>`__
           instead of the  ``os.system``, ``os.popen()``, ``os.popen2()``,
           ``os.popen3()``
        -  tests were added
        -  code style and readability were improved
        
        Installation
        ============
        
        Dependencies
        ------------
        
        -  `Atomic Simulation Environment
           (ASE) <https://wiki.fysik.dtu.dk/ase/index.html>`__
        -  `numpy <http://www.numpy.org/>`__
        -  `pexpect <https://pexpect.readthedocs.io/en/stable>`__
        -  `future <http://python-future.org/>`__
        -  `path.py <https://github.com/jaraco/path.py>`__
        -  `python-hostlist <https://www.nsc.liu.se/~kent/python-hostlist/>`__
        
        The recommended installation method is with
        `pip <https://pip.pypa.io/en/stable/>`__. The current version can be
        installed directly from
        `github <https://github.com/lmmentel/ase-espresso>`__:
        
        .. code:: bash
        
            pip install https://github.com/lmmentel/ase-espresso/archive/master.zip
        
        or cloned first
        
        .. code:: bash
        
            git clone https://github.com/lmmentel/ase-espresso.git
        
        and installed via
        
        .. code:: bash
        
            pip install ./ase-espresso
        
        Documentation
        -------------
        
        The documentation is hosted on
        `ase-espresso.readthedocs.io <http://ase-espresso.readthedocs.io/en/latest/>`__.
        
        You can also generate the documentation locally using
        `sphinx <http://www.sphinx-doc.org/en/stable/>`__ by going to the
        ``docs`` directory and typing:
        
        .. code:: bash
        
            make html
        
        The built documentation can be viewed in a any browser
        
        .. code:: bash
        
            firefox build/html/index.html
        
        .. |Documentation| image:: https://readthedocs.org/projects/ase-espresso/badge/?version=latest
           :target: http://ase-espresso.readthedocs.io/en/latest/?badge=latest
        
Keywords: chemistry physics quantum mechanics solid state
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
