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Installing GSAS-II - Overview - GSAS-II Web Documentation 1.0 Documentation

The document provides an overview of the installation process for GSAS-II, detailing various methods including the GSAS2FULL installer for Windows, MacOS, and Linux, as well as using the GSAS2PKG Conda package. It emphasizes the need for compatible Python installations and additional packages for full functionality. Additionally, it mentions options for users who prefer to install from GitHub or with separate Python installations, along with warnings about outdated installers from a previous subversion server.

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Aaron Le
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93 views5 pages

Installing GSAS-II - Overview - GSAS-II Web Documentation 1.0 Documentation

The document provides an overview of the installation process for GSAS-II, detailing various methods including the GSAS2FULL installer for Windows, MacOS, and Linux, as well as using the GSAS2PKG Conda package. It emphasizes the need for compatible Python installations and additional packages for full functionality. Additionally, it mentions options for users who prefer to install from GitHub or with separate Python installations, along with warnings about outdated installers from a previous subversion server.

Uploaded by

Aaron Le
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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11:03 21/1/25 1. Installing GSAS-II: Overview — GSAS-II web documentation 1.

0 documentation

1. Installing GSAS-II: Overview


Running GSAS-II requires a number of coordinated installation steps and there are many
different ways this can be accomplished. One needs not only the necessary Python source
code for GSAS-II, but a Python interpreter that includes a number of “add-on” Python
packages for additional capabilities. This much match the operating system for the com‐
puter where the software will be run. Further, GSAS-II requires that a small amount of its
code be compiled, typically for speed and this must be matched both the computer OS and
to the Python version. Here I outline different a few different approaches.

1.1. GSAS2FULL installer


Most users of GSAS-II are seeking a simple way to install and run the software and can live
with the idea that they may have duplicated Python installations (several hundreds of MB
each) on their computer. The GSAS2FULL self-installer provides simple installation and
can be downloaded from here. Brief installation instructions are outlined below with links
to more complete instructions:

1.1.1. Windows

For Windows download file https://github.com/AdvancedPhotonSource/GSAS-II-build‐


tools/releases/download/v1.0.1/gsas2full-Latest-Windows-x86_64.exe and run it. After
the installer is started You will have a choice for where to install the software (the default is
usually OK, but something like c:\software might be better, if your computer security al‐
lows that.)

More complete installation instructions are here.

1.1.2. MacOS

For ARM (M1,…) MacOS use a command such as::


g2=”https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/down‐
load/v1.0.1/gsas2full-Latest-MacOSX-arm64.sh”

curl -L “$g2” > /tmp/g2.sh; bash /tmp/g2.sh -b -p <install-loc>

For older Intel MacOS use a command such as:

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g2=”https://github.com/AdvancedPhotonSource/GSAS-II-
buildtools/releases/download/v1.0.1/gsas2full-Latest-MacOSX-x86_64.sh” curl -L “$g2”
> /tmp/g2.sh; bash /tmp/g2.sh -b -p <install-loc>

Note that the MacOSX-x86_64.sh installer will run on “Apple Silicon” processors, but sig‐
nificantly more slowly.

where:

<install-loc> is where you want to install the software. (Use of ~/g2full , a


subdirectory named g2full in your home directory is a good choice.) After
installation is complete, you will be given a chance to place a shortcut for
GSAS-II into the MacOS dock.

More complete installation instructions are provided for MacOS separately.

1.1.3. Linux

To install GSAS2FULL in Linux use a command such as::


g2=”https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/releases/down‐
load/v1.0.1/gsas2full-Latest-Linux-x86_64.sh”

curl -L “$g2” > /tmp/g2.sh; bash /tmp/g2.sh -b -p <install-loc>

where:

<install-loc> is where you want to install the software. (Use of ~/g2full , a


subdirectory named g2full in your home directory is a good choice.)

More complete installation instructions are provided for Linux separately.

1.1.4. GSAS2FULL Additional Details

The pages listed below go through the GSAS2FULL installation process on each identified
platform in much greater detail.

1.1.4.1. Windows GSAS2FULL Installation Details


1.1.4.1.1. Notes
1.1.4.2. MacOS GSAS2FULL Installation Details
1.1.4.3. Linux GSAS2FULL Installation Details

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1.2. GSAS2PKG Conda Package


Users who work extensively with Python and use the conda Python installer may prefer to
utilize their existing conda installation to obtain GSAS-II along with the Python configura‐
tion that GSAS-II prefers. This can be done with this command (on all platforms):

conda create -n GSASII briantoby::gsas2pkg -c conda-forge

This creates a conda virtual environment named GSASII (this can be changed) for use by
GSAS-II. While it is also possible to install GSAS-II into the conda base environment, this
is not recommended as it can create conflicts between Python and package versions need‐
ed by GSAS-II and those required by other packages. (If you choose to do this anyway, be
sure to specify conda install python=3.11 briantoby::gsas2pkg as Python is likely to
be pinned to a different version.)

After this command is run, use command conda activate GSASII to access the conda
environment that has been created. On Linux and MacOS computers, two shortcut com‐
mands will then be available in the path, The first command, gsasII.sh , which will start
GSAS-II. This can optionally be used as gsasII.sh project.gpx to open existing project
file project.gpx in GSAS-II. The second command, reset-gsasII.sh will rarely be used.
This command will download the latest version of GSAS-II and update to that version, re‐
placing any locally modified files with the original versions. This can be used to update
GSAS-II when the program will not start, so the normal Help->Update menu command
cannot be accessed. (Shortcuts available with gsas2pkg v5.1+.)

Note that on MacOS, a Mac app is also created and is displayed in the Finder see steps 5 &
6 here. This app can be used to start GSAS-II from the dock or desktop.

1.3. Installing GSAS-II with separate Python


Installation
A small number of users or sites prefer to use Python distributions supplied via other
routes (such as Debian packages) or using PyPi, etc. or prefer to handle use of conda on
their own. Some discussion on Python installation is found here. Independent of how
Python is installed, multiple packages are needed, please see the discussion on Python
package requirements, noting that the GSAS-II GUI requires at a minimum wxPython,
matplotlib, PyOpenGL, NumPy and SciPy, while for scripting use, only NumPy and SciPy
are required. For full functionality, several other optional packages are needed. If versions

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other than those recommended are selected (Python=3.11 and NumPy=1.26), you will like‐
ly need to either locate older binaries and install them manually or compile them yourself
(see compilation information).

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:

cd ~/G2
curl -L -O https://github.com/AdvancedPhotonSource/GSAS-II-buildtools/raw/main/install/g
python gitstrap.py

This will place the install script in directory ~/G2 (which you may wish to change) and will
place all GSAS-II files in subdirectory ~/G2/GSAS-II

Note that you can also clone the GitHub repo. If you do this, the GSAS-II binary files will
not be installed. However, when GSAS-II is first run, it will provide an opportunity to do
this.

1.4. Installing directly from GitHub


While all of the above approaches will clone a copy of the GSAS-II repository from GitHub,
software developers may find it more convenient to clone the repo themselves. This will
typically be done as part of a process where a copy of GSAS-II is forked on GitHub. This is
described in a separate page (outline below).

1.4.1. Installing GSAS-II for code development


1.4.1.1. Create a GitHub account
1.4.1.2. Establish a connection
1.4.1.3. create a fork of GSAS-II
1.4.1.4. Install GSAS-II from your forked copy
1.4.1.4.1. Install directly from your forked copy
1.4.1.4.2. Repurpose a standard GSAS-II installation
1.4.1.5. Make changes and submit them
1.4.2. Code development tip

1.5. Older installers


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Previously GSAS-II was provided via an Advanced Photon Source-maintained subversion


(svn) server, with differing installation processes. The subversion server is not longer being
updated, so those installers should not be used because if GSAS-II is installed from subver‐
sion, you will not be able to update to the current GSAS-II version. If you previously in‐
stalled GSAS-II from that server, you will be shown a message when trying to update that
you should reinstall GSAS-II as described above.

1.6. Installation details


Most people will not need these details, but some specific installation details are discussed
in the topics below.

1.6.1. Compiling GSAS-II


1.6.2. Customized Python Installation
1.6.2.1. conda
1.6.2.2. pip
1.6.2.3. homebrew
1.6.2.4. Distro-supplied packages
1.6.3. Web Proxies

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