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diffpy.structure-3.1.0
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مشاهده بیشترتوضیحات
Crystal structure container and parsers for structure formats.
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | diffpy.structure-3.1.0 |
| نام | diffpy.structure |
| نسخه کتابخانه | 3.1.0 |
| نگهدارنده | ['Pavol Juhas'] |
| ایمیل نگهدارنده | ['pavol.juhas@gmail.com'] |
| نویسنده | Simon J.L. Billinge group |
| ایمیل نویسنده | sb2896@columbia.edu |
| آدرس صفحه اصلی | https://github.com/diffpy/diffpy.structure |
| آدرس اینترنتی | https://pypi.org/project/diffpy.structure/ |
| مجوز | BSD-style license |
.. image:: https://travis-ci.org/diffpy/diffpy.structure.svg?branch=master
:target: https://travis-ci.org/diffpy/diffpy.structure
.. image:: https://codecov.io/gh/diffpy/diffpy.structure/branch/master/graph/badge.svg
:target: https://codecov.io/gh/diffpy/diffpy.structure
diffpy.structure
========================================================================
storage and manipulation of crystal structure data
The diffpy.structure package provides objects for storing atomic
coordinates, displacement parameters and other crystal structure data.
diffpy.structure supports import and export of structure data in several
structure formats such as CIF, PDB, and xyz. It provides conversion
between fractional and absolute Cartesian coordinates, functions for
symmetry expansion of atom sites in the asymmetric unit and generation
of symmetry constraints for atom positions and displacement parameters.
diffpy.structure includes definitions of all space groups in over 500
symmetry settings.
To learn more about diffpy.structure library see the
user manual at http://diffpy.github.io/diffpy.structure.
REQUIREMENTS
------------------------------------------------------------------------
The diffpy.structure package requires Python 3.7 or later or 2.7 and
the following software:
* ``setuptools`` - software distribution tools for Python
* ``NumPy`` - numerical mathematics and fast array operations for Python
We recommend to use `Anaconda Python <https://www.anaconda.com/download>`_
as it allows to install all software dependencies together with
diffpy.structure. For other Python distributions it is necessary to
install the required software separately. As an example on Ubuntu
Linux the required software can be installed with ::
sudo aptitude install python3-setuptools python3-numpy
diffpy.structure also uses the
`PyCifRW <https://bitbucket.org/jamesrhester/pycifrw>`_
library, which is automatically deployed during the
installation process.
INSTALLATION
------------------------------------------------------------------------
The preferred method is to use Anaconda Python and install from the
"diffpy" channel of Anaconda packages ::
conda config --add channels diffpy
conda install diffpy.structure
diffpy.structure is also included in the "diffpy-cmi" collection
of packages for structure analysis ::
conda install diffpy-cmi
Another installation option is to use ``easy_install`` to download and
install the latest release from
`Python Package Index <https://pypi.python.org>`_ ::
easy_install diffpy.structure
If you prefer to install from sources, navigate to the source archive
directory and run ::
python setup.py install
You may need to use ``sudo`` with system Python so it is allowed to
copy files to system directories. If sudo is not available, check
the usage info from ``python setup.py install --help`` for options to
install to user-writable locations. The installation integrity can be
verified by changing to the HOME directory and running ::
python -m diffpy.structure.tests.run
DEVELOPMENT
------------------------------------------------------------------------
diffpy.structure is an open-source software developed as a part of the
DiffPy-CMI complex modeling initiative at the Brookhaven National
Laboratory. The diffpy.structure sources are hosted at
https://github.com/diffpy/diffpy.structure.
Feel free to fork the project and contribute. To install diffpy.structure
in a development mode, where the sources are directly used by Python
rather than copied to a system directory, use ::
python setup.py develop --user
ACKNOWLEDGEMENT
------------------------------------------------------------------------
Space group codes in *spacegroupmod.py* and *mmlibspacegroups.py*
originate from the pymmlib project, http://pymmlib.sourceforge.net.
CONTACTS
------------------------------------------------------------------------
For more information on diffpy.structure please visit the project web-page
http://www.diffpy.org/
or email Prof. Simon Billinge at sb2896@columbia.edu.
نحوه نصب
نصب پکیج whl diffpy.structure-3.1.0:
pip install diffpy.structure-3.1.0.whl
نصب پکیج tar.gz diffpy.structure-3.1.0:
pip install diffpy.structure-3.1.0.tar.gz