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docs changes: mpl-base (#221) & pixi (#220)
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MDtutorials/TutorialGuide.txt

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webdocs/compile.rst

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@@ -115,7 +115,7 @@ Install an initial, bare-bones Python environment
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where ``~/miniforge3`` is the location where miniforge was installed.)
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Then use the conda command to install the following packages to run GSAS-II:
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python, numpy, matplotlib, scipy, wxpython, pyopengl, imageio, h5py,
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python, numpy, matplotlib-base, scipy, wxpython, pyopengl, imageio, h5py,
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hdf5, pillow, requests, pycifrw, pybaselines, git, gitpython, conda
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(see `the GUI requirement section of the Developers manual
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Use this command to install the following packages to run GSAS-II
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(note this is a very long line)::
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conda install python numpy matplotlib wxpython pyopengl scipy git gitpython PyCifRW pillow conda requests hdf5 h5py imageio zarr xmltodict pybaselines seekpath pywin32 -c conda-forge -y
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conda install python numpy matplotlib-base wxpython pyopengl scipy git gitpython PyCifRW pillow conda requests hdf5 h5py imageio zarr xmltodict pybaselines seekpath pywin32 -c conda-forge -y
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(see `the GUI requirement section of the Developers manual
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<https://gsas-ii.readthedocs.io/en/latest/packages.html#gui-requirements>`_

webdocs/install-pip.rst

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Customized Python Installation
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==================================================
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Experienced system managers or code developers may wish to perform their own Python installations. Noting that the GSAS-II GUI requires at a minimum wxPython, matplotlib, PyOpenGL, NumPy and SciPy be installed, while for scripting use, only NumPy and SciPy are required. For full functionality, several other optional packages are needed, as is `discussed in the GSAS-II Python package requirements <https://gsas-ii.readthedocs.io/en/latest/packages.html#gui-requirements>`_.
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Experienced system managers or code developers may wish to perform
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their own Python installations. Noting that the GSAS-II GUI requires
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at a minimum wxPython, matplotlib-base, PyOpenGL, NumPy and SciPy be
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installed, while for scripting use, only NumPy and SciPy are required.
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For full functionality, several other optional packages are needed, as
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is `discussed in the GSAS-II Python package requirements
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<https://gsas-ii.readthedocs.io/en/latest/packages.html#gui-requirements>`_.
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Note that matplotlib-base is preferred over matplotlib, unless matplotlib will
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be used outside GSAS-II.
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If Python versions other than those recommended are selected (Python=3.11 and NumPy=1.26), you will likely need to either locate older binaries and install them manually or run the compilation yourself (`see compilation information <https://advancedphotonsource.github.io/GSAS-II-tutorials/compile.html>`_).
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The choices for how to install Python and packages come down to distribution methods such as conda, pip, homebrew or Linux distro-supplied installation. It is also possible to obtain all as source code and compile them locally.
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With conda, use commands such as this::
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conda install python=3.11 numpy=1.26 wxpython scipy matplotlib pyopengl pillow h5py imageio requests git gitpython -c conda-forge
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conda install python=3.13 numpy=2.2 wxpython scipy matplotlib-base pyopengl pillow h5py imageio requests git gitpython pycifrw pybaselines -c conda-forge
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or::
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conda create -n <envname> python=3.11 numpy=1.26 wxpython scipy matplotlib pyopengl pillow h5py imageio requests git gitpython -c conda-forge
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conda create -n <envname> python=3.13 numpy=2.2 wxpython scipy matplotlib-base pyopengl pillow h5py imageio requests git gitpython pycifrw pybaselines -c conda-forge
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.. index:: Customized Python installation; pip
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webdocs/install.rst

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A small number of users or sites prefer to use Python distributions supplied via other routes (such as Debian packages) or using `PyPi <https://pypi.org>`_, etc. or prefer to handle use of conda on their own. Some discussion on Python installation is
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`found here <install-pip.html>`_. Independent of how Python is installed, multiple packages are needed, please see the
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`discussion on Python package requirements <https://gsas-ii.readthedocs.io/en/latest/packages.html#gui-requirements>`_, noting that the GSAS-II GUI requires at a minimum wxPython, matplotlib,
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PyOpenGL, NumPy and SciPy, while for scripting use, only NumPy and SciPy are required. For full functionality, several other optional packages are needed.
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If versions other than those recommended are selected (
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Python=3.13 with NumPy=2.2 or Python=3.11 with NumPy=1.26), you will likely need to either locate older binaries and install them manually or compile them yourself (`see compilation information <https://advancedphotonsource.github.io/GSAS-II-tutorials/compile.html>`_).
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`discussion on Python package requirements
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<https://gsas-ii.readthedocs.io/en/latest/packages.html#gui-requirements>`_,
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noting that the GSAS-II GUI requires at a minimum wxPython, matplotlib
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(matplotlib-base is preferred over matplotlib unless matplotlib will
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be used outside GSAS-II), PyOpenGL, NumPy and SciPy, while for
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scripting use, only NumPy and SciPy are required. For full
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functionality, several other optional packages are needed.
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If versions other than those recommended are selected (Python=3.13
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with NumPy=2.2 or Python=3.11 with NumPy=1.26), you will likely need
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to either locate older binaries and install them manually or compile
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them yourself (`see compilation information
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<https://advancedphotonsource.github.io/GSAS-II-tutorials/compile.html>`_).
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A simple way to install GSAS-II with a supplied Python environment uses the ``gitstrap.py`` script provided for this purpose. Use these commands (on any platform) to install GSAS-II::
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If using GSAS-II on some Linux dists, or with versions of Python/numpy other than
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what we support, it may be necessary (or a site policy) to compile the
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GSAS-II binaries locally rather than download them. A script is
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supplied that works similarly to the above, but compiles the GSAS-II
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source files. This requires that in addition to the GSAS-II run-time
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Python packages are needed (see the
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`discussion on Python package requirements
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<https://gsas-ii.readthedocs.io/en/latest/packages.html#gui-requirements>`_,
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for compilation the Python cython and meson packages are required, as
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well as gfortran and gcc, which can be installed via conda, but are
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frequently intalled in other ways.
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supplied (``gitcompile.py``) that works similarly to the above, but
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compiles the GSAS-II source files. Alternately, it is possible to
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build and install GSAS-II with pixi (see :ref:`pixi installation`).
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A simple way to install and compile GSAS-II uses the supplied
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``gitcompile.py`` script. Use these commands (on any platform) to
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``gitcompile.py`` script. To use this script requires that in addition
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to the Python packages GSAS-II needs at run-time (see the
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`discussion on Python package requirements
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<https://gsas-ii.readthedocs.io/en/latest/packages.html#gui-requirements>`_,
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tools needed for compilation must also be available. These are the
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Python cython and meson packages and the gfortran and gcc
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compilers. Note that the compilers can be installed via conda, but
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while use of ``git`` is required for this script, use of conda is
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not. All tools and packages needed by ``gitcompile.py`` can be
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installed in other ways (apt-get, homebrew, pip...), but the choices available will depend on the target OS.
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Use these commands (on any platform) to
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install with local compilation::
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cd ~/G2

webdocs/install_dev.rst

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When your changes are complete and you are ready to communicate them back, you will commit them locally and use ``git push`` to upload them to GitHub. From the web interface to GitHub you can then submit that branch as a pull request to the main GSAS-II repository. Once you have submiited your pull request, you likely will want to switch to a different branch to do any further development work, as if changes are uploaded for the branch used for the pull request, those changes will be added to the code in the pull request.
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.. index:: Installing with pixi
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.. _pixi installation:
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==============================================

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