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توضیحات

Python API for the Quantum Espresso software

ویژگی	مقدار
سیستم عامل	-
نام فایل	aseqe-0.3.4
نام	aseqe
نسخه کتابخانه	0.3.4
نگهدارنده	[]
ایمیل نگهدارنده	[]
نویسنده	Lukasz Mentel
ایمیل نویسنده	lmmentel@gmail.com
آدرس صفحه اصلی	https://github.com/lmmentel/ase-espresso
آدرس اینترنتی	https://pypi.org/project/aseqe/
مجوز	GPLv3

============ 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`__ and a lot of docstrings were updated - the ``site.cfg`` is obsolete now, and no additional configuration is required, the functionality is replaced by a new ``SiteConfig`` class that dynamically gathers information about the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

نیازمندی

مقدار	نام
-	ase
-	future
-	numpy
-	path.py
-	pexpect
-	python-hostlist
-	six

نحوه نصب

نصب پکیج whl aseqe-0.3.4:

pip install aseqe-0.3.4.whl

نصب پکیج tar.gz aseqe-0.3.4:

pip install aseqe-0.3.4.tar.gz