@@ -13,11 +13,41 @@ The documentation for this release of pyobjcryst can be found on-line at
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http://diffpy.github.io/pyobjcryst.
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- REQUIREMENTS
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+ INSTALLATION
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------------
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+ pyobjcryst is available for Python 3.7 (deprecated), and 3.8 to 3.11.
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+
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+ Note regarding windows: on conda-forge, pyobjcryst 2.2.3 is available
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+ for python3.7 only, and version 2.2.4 is available for python 3.8 and
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+ 3.9 using a `pypy ` environment rather than the regular cpython interpreter.
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+
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+ Using conda (recommended)
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+ ^^^^^^^^^^^^^^^^^^^^^^^^^
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+
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+ We recommend to use `Anaconda Python <https://www.anaconda.com/download >`_
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+ as it allows to install all software dependencies together with
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+ pyobjcryst. For other Python distributions it is necessary to
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+ install the required software separately.
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+
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+ Using conda, we recommend installing pyobjcryst using the "conda-forge" channel ::
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+
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+ conda install -c conda-forge pyobjcryst
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+
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+ Note: when updating, please make sure you are upgrading both
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+ libobjcryst and pyobjcryst packages.
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+
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+ You can also install from the "diffpy" channel - especially if you use
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+ pyobjcryst allong with the other diffpy tools for PDF calculations,
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+ but it is not updated as often as conda-forge.
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+
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+ pyobjcryst is also included in the "diffpy-cmi" collection
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+ of packages for structure analysis ::
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+
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+ conda install -c diffpy diffpy-cmi
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- pyobjcryst requires Python 3.7, 3.6, 3.5 or 2.7, C++ compiler and
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- the following software:
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+ From source
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+ ^^^^^^^^^^^
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+ The requirements are:
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* ``libobjcryst `` - Object-Oriented Crystallographic Library for C++,
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https://github.com/diffpy/libobjcryst
@@ -27,40 +57,26 @@ the following software:
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* ``libboost-all-dev `` - Boost C++ libraries and development files
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* ``scons `` - software construction tool (optional)
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- We recommend to use ` Anaconda Python < https://www.anaconda.com/download >`_
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- as it allows to install all software dependencies together with
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- pyobjcryst. For other Python distributions it is necessary to
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- install the required software separately. As an example, on Ubuntu
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- Linux the required software can be installed using ::
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+ The above requirements are easily installed through conda using e.g.::
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+
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+ conda install numpy compilers boost scons libobjcryst
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+
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+ Alternatively, on Ubuntu Linux the required software can be installed using::
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sudo apt-get install \
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python-setuptools python-numpy scons \
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build-essential python-dev libboost-all-dev
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- INSTALLATION
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- ------------
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-
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- The preferred method is to use Anaconda Python and install from the
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- "diffpy" channel of Anaconda packages ::
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-
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- conda config --add channels diffpy
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- conda install pyobjcryst
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-
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- pyobjcryst is also included in the "diffpy-cmi" collection
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- of packages for structure analysis ::
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-
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- conda install diffpy-cmi
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-
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- If you prefer to use other Python distribution or install from sources,
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- you must first install the libobjcryst library as per the instructions at
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- https://github.com/diffpy/libobjcryst. Make sure other required
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- software is also in place and then run::
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+ The libobjcryst library can also be installed as per the instructions at
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+ https://github.com/diffpy/libobjcryst. Make sure other required
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+ software are also in place and then run from the pyobjcryst directory::
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- python setup.py install
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+ pip install .
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You may need to use ``sudo `` with system Python so the process is
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- allowed to copy files to system directories. If administrator (root)
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+ allowed to copy files to system directories, unless you are installing
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+ into a conda environment. If administrator (root)
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access is not available, see the usage information from
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``python setup.py install --help `` for options to install to
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a user-writable location. The installation integrity can be
@@ -100,9 +116,10 @@ be installed using conda(-forge), but ``py3dmol`` should be installed using
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DEVELOPMENT
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-----------
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- pyobjcryst is an open-source software developed as a part of the
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+ pyobjcryst is an open-source software originally developed as a part of the
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DiffPy-CMI complex modeling initiative at the Brookhaven National
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- Laboratory. The pyobjcryst sources are hosted at
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+ Laboratory, and is also further developed at ESRF.
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+ The pyobjcryst sources are hosted at
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https://github.com/diffpy/pyobjcryst.
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Feel free to fork the project and contribute. To install pyobjcryst
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