@@ -13,11 +13,41 @@ The documentation for this release of pyobjcryst can be found on-line at
1313http://diffpy.github.io/pyobjcryst.
1414
1515
16- REQUIREMENTS
16+ INSTALLATION
1717------------
18+ pyobjcryst is available for Python 3.7 (deprecated), and 3.8 to 3.11.
19+
20+ Note regarding windows: on conda-forge, pyobjcryst 2.2.3 is available
21+ for python3.7 only, and version 2.2.4 is available for python 3.8 and
22+ 3.9 using a `pypy ` environment rather than the regular cpython interpreter.
23+
24+ Using conda (recommended)
25+ ^^^^^^^^^^^^^^^^^^^^^^^^^
26+
27+ We recommend to use `Anaconda Python <https://www.anaconda.com/download >`_
28+ as it allows to install all software dependencies together with
29+ pyobjcryst. For other Python distributions it is necessary to
30+ install the required software separately.
31+
32+ Using conda, we recommend installing pyobjcryst using the "conda-forge" channel ::
33+
34+ conda install -c conda-forge pyobjcryst
35+
36+ Note: when updating, please make sure you are upgrading both
37+ libobjcryst and pyobjcryst packages.
38+
39+ You can also install from the "diffpy" channel - especially if you use
40+ pyobjcryst allong with the other diffpy tools for PDF calculations,
41+ but it is not updated as often as conda-forge.
42+
43+ pyobjcryst is also included in the "diffpy-cmi" collection
44+ of packages for structure analysis ::
45+
46+ conda install -c diffpy diffpy-cmi
1847
19- pyobjcryst requires Python 3.7, 3.6, 3.5 or 2.7, C++ compiler and
20- the following software:
48+ From source
49+ ^^^^^^^^^^^
50+ The requirements are:
2151
2252* ``libobjcryst `` - Object-Oriented Crystallographic Library for C++,
2353 https://github.com/diffpy/libobjcryst
@@ -27,40 +57,26 @@ the following software:
2757* ``libboost-all-dev `` - Boost C++ libraries and development files
2858* ``scons `` - software construction tool (optional)
2959
30- We recommend to use ` Anaconda Python < https://www.anaconda.com/download >`_
31- as it allows to install all software dependencies together with
32- pyobjcryst. For other Python distributions it is necessary to
33- install the required software separately. As an example, on Ubuntu
34- Linux the required software can be installed using ::
60+ The above requirements are easily installed through conda using e.g.::
61+
62+ conda install numpy compilers boost scons libobjcryst
63+
64+ Alternatively, on Ubuntu Linux the required software can be installed using::
3565
3666 sudo apt-get install \
3767 python-setuptools python-numpy scons \
3868 build-essential python-dev libboost-all-dev
3969
4070
41- INSTALLATION
42- ------------
43-
44- The preferred method is to use Anaconda Python and install from the
45- "diffpy" channel of Anaconda packages ::
46-
47- conda config --add channels diffpy
48- conda install pyobjcryst
49-
50- pyobjcryst is also included in the "diffpy-cmi" collection
51- of packages for structure analysis ::
52-
53- conda install diffpy-cmi
54-
55- If you prefer to use other Python distribution or install from sources,
56- you must first install the libobjcryst library as per the instructions at
57- https://github.com/diffpy/libobjcryst. Make sure other required
58- software is also in place and then run::
71+ The libobjcryst library can also be installed as per the instructions at
72+ https://github.com/diffpy/libobjcryst. Make sure other required
73+ software are also in place and then run from the pyobjcryst directory::
5974
60- python setup.py install
75+ pip install .
6176
6277You may need to use ``sudo `` with system Python so the process is
63- allowed to copy files to system directories. If administrator (root)
78+ allowed to copy files to system directories, unless you are installing
79+ into a conda environment. If administrator (root)
6480access is not available, see the usage information from
6581``python setup.py install --help `` for options to install to
6682a user-writable location. The installation integrity can be
@@ -100,9 +116,10 @@ be installed using conda(-forge), but ``py3dmol`` should be installed using
100116DEVELOPMENT
101117-----------
102118
103- pyobjcryst is an open-source software developed as a part of the
119+ pyobjcryst is an open-source software originally developed as a part of the
104120DiffPy-CMI complex modeling initiative at the Brookhaven National
105- Laboratory. The pyobjcryst sources are hosted at
121+ Laboratory, and is also further developed at ESRF.
122+ The pyobjcryst sources are hosted at
106123https://github.com/diffpy/pyobjcryst.
107124
108125Feel free to fork the project and contribute. To install pyobjcryst
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