Metadata-Version: 1.1
Name: aseqe
Version: 0.3.1
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](https://readthedocs.org/projects/ase-espresso/badge/?version=latest)](http://ase-espresso.readthedocs.io/en/latest/?badge=latest)
        
        [ase-espresso](https://github.com/lmmentel/ase-espresso) provides a Python interface compatible with
        [Atomic Simulation Environment (ASE)][ase] for manging calculations with the [Quantum Espresso] code.
        
        This is a fork from [vossjo][vossjo-ae] 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] or [setuptools]
        - configuration for the documentation is provided through [sphinx] 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        - the `site.cfg` is obsolete now, and no additional configuration is required, the functionality is replaced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] guidelines regarding calculator objects to
          support full compatibility with [ase]
        - most of the system call are now handled by [pexpect] and [subprocess] instead of the old `os.system`,
          `os.popen()`, `os.popen2()`, `os.popen3()`
        - tests were added
        - code style and readability were improved
        
        
        # Installation
        
        ## Dependencies
        
        - [Atomic Simulation Environment (ASE)][ase] [version 3.11.0](https://wiki.fysik.dtu.dk/ase/releasenotes.html#releasenotes) 
        - [numpy]
        - [pexpect]
        - [future]
        - [path.py]
        - [python-hostlist]
        
        The recommended installation method is with [pip]. The current
        version can be installed directly from [github]:
        
        ```bash
        pip install https://github.com/lmmentel/ase-espresso/archive/master.zip
        ```
        or cloned first
        ```bash
        git clone https://github.com/lmmentel/ase-espresso.git
        ```
        and installed via
        ```bash
        pip install ./ase-espresso
        ```
        
        [ase]: https://wiki.fysik.dtu.dk/ase/index.html
        [future]: http://python-future.org/
        [github]: https://github.com/lmmentel/ase-espresso
        [python-hostlist]: https://www.nsc.liu.se/~kent/python-hostlist/
        [numpy]: http://www.numpy.org/
        [path.py]: https://github.com/jaraco/path.py
        [pip]: https://pip.pypa.io/en/stable/
        [pexpect]: https://pexpect.readthedocs.io/en/stable
        [setuptools]: https://pypi.python.org/pypi/setuptools
        [sphinx]: http://www.sphinx-doc.org/en/stable/
        [subprocess]: https://docs.python.org/2/library/subprocess.html
        [vossjo-ae]: https://github.com/vossjo/ase-espresso
        [Quantum Espresso]: http://www.quantum-espresso.org/
        [wiki]: https://github.com/vossjo/ase-espresso/wiki
        
        ## 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]
        by going to the ``docs`` directory and typing:
        
        ```bash
        make html
        ```
        
        The built documentation can be viewed in a any browser
        ```bash
        firefox build/html/index.html
        ```
        
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
