Installing GSAS-II via conda (Anaconda Python)

Python enthusiasts are likely quite familiar with the ​Anaconda package manager. GSAS-II can be installed using a simple conda command, after installing ​anaconda or ​miniconda. We are currently recommending Python 3.8. With Python 3.9 or later, you will likely need to compile binaries. When this conda package is used, it ensures that the ​packages required by GSAS-II are installed, including subversion, and then subversion is used to download the latest version of GSAS-II from the APS server. This download will fail if your computer network requires a proxy (more info on proxies here), but rerunning the bootstrap.py command (see bottom of this page) will work after the proxy information is entered.

conda install gsas2pkg=2 -c briantoby

If the environment fails to solve, this is likely because Anaconda has not built a compatible wxpython package. As I write this, this is true for python 3.8. Change -c briantoby to -c defaults -c briantoby -c conda-forge in the command above using:

conda install gsas2pkg=2 -c defaults -c briantoby -c conda-forge

After the conda install completes, one of the following occurs:

• On the Mac, an app is created that can be dragged to the doc (or create a shortcut to GSAS-II.app and drag that anywhere).

• On Windows a desktop shortcut is created.

• On Linux (at present) the command-line is needed to start GSAS-II:

  source <condapath>/bin/activate
  python <condapath>/GSASII/GSASII.py
  

  Where <condapath> is the location where anaconda/miniconda was installed. These commands can be found in file <condapath>/start_GSASII.sh

Conda bug on Linux

At present, it appears that conda is failing to run properly on Linux and requiring a Mac package. Use package gsas2pkg-linux with this command:

conda install gsas2pkg-linux=2 -c briantoby

Using a Conda Environment

It can be a good idea to place GSAS-II in a separate environment so that package versions do not conflict. This is recommended if you have any other packages with particular version dependencies. To use a separate conda environment for GSAS-II, use these commands to install GSAS-II:

conda create gsas2pkg=2 -c briantoby -n G2

Note that you will need to activate the environment manually before starting GSAS-II (conda activate G2) and the GSAS-II files will be placed in <conda>/env/G2/GSAS-II. On Windows manually edit the runGSASII.bat file. On Mac OS X the created application seems to work OK (or use commands in <condapath>/start_GSASII.sh). On LInux use these use these commands:

source <condapath>/bin/activate G2
python <condapath>/envs/G2/GSASII/GSASII.py

Where <condapath> is the location where anaconda/miniconda was installed. These commands can be found in file <condapath>/start_GSASII.sh

Activating

If you get an error that conda is an unknown command, this means anaconda/miniconda is not in your path (which is my recommended way to install anaconda) and you will need to first use the ananconda activate command:

mac/linux:

source <condapath>/bin/activate

windows:

<condapath>\Scripts\activate

With GSAS-II in an environment, the activate command becomes ...activate GSASII

Python 2.7: We strongly discouraging use of Python 2.7 and are no longer testing GSAS-II compatiblity with Python 2.7 (but will usually fix problems, if reported).

GSAS-II Updates

Note that updates to GSAS-II are not integrated into conda and are not coupled to the specific versions of Python packages you have loaded. To obtain the latest version GSAS-II (you are strongly recommended to update regularly) use the Help/Update menu command or rerun the bootstrap.py script using this command:

<condapath>/bin/python <condapath>/GSASII/bootstrap.py

Notes on anaconda installation

Here are commands that worked for me recently on Linux.

curl https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh> /tmp/Miniconda3-latest-Linux-x86_64.sh
bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /tmp/conda3
source /tmp/conda3/bin/activate
conda update --all
conda install gsas2pkg-linux=2 -c briantoby
bash 

conda create -n G2 gsas2pkg-linux -c briantoby