|
1 | | -DistancePrinter |
2 | | -======================================================================== |
| 1 | +|Icon| |title|_ |
| 2 | +=============== |
3 | 3 |
|
4 | | -Software for calculating inter-atomic distance for given structure |
| 4 | +.. |title| replace:: diffpy.distanceprinter |
| 5 | +.. _title: https://diffpy.github.io/diffpy.distanceprinter |
5 | 6 |
|
| 7 | +.. |Icon| image:: https://avatars.githubusercontent.com/diffpy |
| 8 | + :target: https://diffpy.github.io/diffpy.distanceprinter |
| 9 | + :height: 100px |
6 | 10 |
|
7 | | -REQUIREMENTS |
8 | | ------------------------------------------------------------------------- |
| 11 | +|PythonVersion| |PR| |
9 | 12 |
|
10 | | -The DistancePrinter requires Python 2.7 and the following software: |
| 13 | +|Black| |Tracking| |
11 | 14 |
|
12 | | -* ``diffpy.pdffit`` |
| 15 | +.. |Black| image:: https://img.shields.io/badge/code_style-black-black |
| 16 | + :target: https://github.com/psf/black |
13 | 17 |
|
14 | | -INSTALLATION |
15 | | ------------------------------------------------------------------------- |
| 18 | +.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff |
| 19 | + :target: https://github.com/diffpy/diffpy.distanceprinter/pulls |
16 | 20 |
|
17 | | -To install the DistancePrinter package: |
| 21 | +.. |PythonVersion| image:: https://img.shields.io/badge/python-3.11%20|%203.12%20|%203.13-blue |
| 22 | + :target: https://pypi.org/project/diffpy.distanceprinter/ |
18 | 23 |
|
19 | | - python setup.py install |
| 24 | +.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue |
| 25 | + :target: https://github.com/diffpy/diffpy.distanceprinter/issues |
20 | 26 |
|
21 | | -By default the files are installed in the system directories, which are |
22 | | -usually only writeable by the root. See the usage info "./setup.py install |
23 | | ---help" for options to install as a normal user under a different location. |
24 | | -Note that installation to non-standard directories you may require adjustments |
25 | | -to the PATH and PYTHONPATH environment variables. |
| 27 | +Distance Printer, calculate the inter atomic distances. Part of xPDFsuite |
26 | 28 |
|
27 | | -CONTACTS |
28 | | ------------------------------------------------------------------------- |
| 29 | +Citation |
| 30 | +-------- |
29 | 31 |
|
30 | | -For more information on diffpy.Structure please visit the project web-page |
| 32 | +If you use diffpy.distanceprinter in a scientific publication, we would like you to cite this package as |
31 | 33 |
|
32 | | -http://www.diffpy.org/ |
| 34 | + Xiaohao Yang, Pavol Juhas, Christopher L. Farrow and Simon J. L. Billinge, xPDFsuite: an end-to-end |
| 35 | + software solution for high throughput pair distribution function transformation, visualization and |
| 36 | + analysis, arXiv 1402.3163 (2014) |
33 | 37 |
|
34 | | -or email Prof. Simon Billinge at sb2896@columbia.edu. |
| 38 | +Installation |
| 39 | +------------ |
| 40 | +``diffpy.distanceprinter`` is normally installed as part of the ``xpdfsuite`` software, so please refer to the |
| 41 | +installation instructions detailed in the ``README.rst`` file of ``xpdfsuite`` `here <https://github.com/diffpy/diffpy.xpdfsuite/blob/main/README.rst>`_. |
| 42 | + |
| 43 | +Independent Installation |
| 44 | +------------------------ |
| 45 | +You can also install ``diffpy.distanceprinter`` independently for yourself. |
| 46 | + |
| 47 | +Assuming you have a wheel file in the current working directory, in an active conda environment please type |
| 48 | + |
| 49 | + pip install ./diffpy.distanceprinter-VERSION.whl |
| 50 | + |
| 51 | +where you replace VERSION with the actual version you have so the command matches the filename of the |
| 52 | +wheel file you have. |
| 53 | + |
| 54 | +The commands to create and activate the conda environment with name "conf-env" is |
| 55 | + |
| 56 | + conda create -n conf-env python=3.13 |
| 57 | + conda activate conf-env |
| 58 | + |
| 59 | +If you don't have conda installed, we recomment you install `miniconda |
| 60 | +<https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_ |
| 61 | +To install this software from a Python wheel distribution format execute |
| 62 | + |
| 63 | + pip install ./diffpy.distanceprinter-VERSION.whl |
| 64 | + |
| 65 | +If you are a developer, you can also install this package from sources. First, obtain the source archive |
| 66 | +from `GitHub <https://github.com/diffpy/diffpy.distanceprinter/>`_. |
| 67 | +Install the packages in ``./requirements/conda.txt`` and ``./requirements/tests.txt`` |
| 68 | +using the `--file`` command: |
| 69 | + |
| 70 | + conda activate conf-env |
| 71 | + conda install --file ./requirements/conda.txt |
| 72 | + conda install --file ./requirements/tests.txt |
| 73 | + pip install -e . # assuming you are in the top level directory of the package |
| 74 | + |
| 75 | +After installing the dependencies, ``cd`` into your ``diffpy.distanceprinter`` directory |
| 76 | +and run the following :: |
| 77 | + |
| 78 | + pip install . |
| 79 | + |
| 80 | +This package also provides command-line utilities. To check the software has been installed correctly, type :: |
| 81 | + |
| 82 | + diffpy.distanceprinter --version |
| 83 | + |
| 84 | +You can also type the following command to verify the installation. :: |
| 85 | + |
| 86 | + python -c "import diffpy.distanceprinter; print(diffpy.distanceprinter.__version__)" |
| 87 | + |
| 88 | + |
| 89 | +To view the basic usage and available commands, type :: |
| 90 | + |
| 91 | + diffpy.distanceprinter -h |
| 92 | + |
| 93 | + |
| 94 | +Contact |
| 95 | +------- |
| 96 | + |
| 97 | +For more information on diffpy.distanceprinter please visit the project `web-page <https://www.diffpy.org>`_ or email Simon J.L. Billinge Group at sb2896@columbia.edu. |
| 98 | + |
| 99 | +Acknowledgements |
| 100 | +---------------- |
| 101 | + |
| 102 | +``diffpy.distanceprinter`` is built and maintained with `scikit-package <https://scikit-package.github.io/scikit-package/>`_. |
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