1. Required packages

GSAS-II requires a standard Python interpreter to be installed, as well as several separately-developed packages. GSAS-II is being developed using Python 2.7, 3.6 and 3.7. At this point we think that most sections of the code have been exercised in Python 2 and 3, but bugs are still expected (please report them). Our goal is to keep the code compliant with both Python 2.7 and 3.x for the immediate future.

Note that the packages listed below are not distributed as part of the Python standard library. We use the free Anaconda Python (https://www.anaconda.com/) distribution (and provide installers based on that), but there are many other fine distributions, such as Enthought Inc.’s Canopy and Python(x,y), see here: https://www.python.org/download/alternatives/. We do some testing using the older Enthought Python Distribution (EPD); this is known to have some problems with reading CIFs and encourage updating from that.

More details on allowed and prefered package versions can be found in the documentation for variable GSASIIdataGUI.versionDict.

1.1. GUI Requirements

When using the GSAS-II graphical user interface (GUI), the following Python extension packages are required:

Several packages are used in sections of the code, but are not required. If these packages are not present, warning messages may be generated if they would be needed, but the vast bulk of GSAS-II will function normally.

  • Pillow (https://pillow.readthedocs.org) or PIL (http://www.pythonware.com/products/pil/). This is used to save and read certain types of images.
  • h5py is the HDF5 interface and hdf5 is the support package. These packages are (not surprisingly) required to import images from HDF5 files. If these libraries are not present, the HDF5 importer(s) will not appear in the import menu and a warning message appears on GSAS-II startup.
  • imageio is used to make movies.
  • svn: When using Anaconda we also encourage installation of the svn (subversion) conda package. This is not actually part of Python and can be installed directly into your system’s configuration. It is used by GSAS-II to download updates to our code.

1.2. Scripting Requirements

When using the GSAS-II scripting interface (GSASIIscriptable), only the following Python extension packages are required:

Note that some sections of the code may require matplotlib (http://matplotlib.org/contents.html), Pillow (https://pillow.readthedocs.org) (or PIL, http://www.pythonware.com/products/pil/), or h5py + hdf5 to function but scripts will load and run without these.

1.3. External and Supplied Programs

GSAS-II provides interfaces to use a number of programs developed by others. Some are included with GSAS-II and others must be installed separately. When these programs are accessed, citation information is provided.

GSAS-II includes copies of these programs:

DIFFaX
Simulate layered structures with faulting
CifFile
A software library used to read data and structures from CIF
Shapes
Model small angle scattering with shaped particles
NIST FPA
Use Fundamental Parameters to determine GSAS-II profile function

No additional steps beyond a standard installation are needed to access their functionality.

Bilboa Crystallographic Server: GSAS-II directly access the Bilboa Crystallographic Server (provided the computer has internet access). This allows automated use of the k-SUBGROUPSMAG, k-SUBGROUPS and PseudoLattice web utilities for computation of space group subgroups, color (magnetic) subgroups & lattice search.

At the request of the program authors, these programs are not included with GSAS-II and must be installed separately:

RMCProfile
Large-box PDF & S(Q) fitting. We have heard from users that V6.7.7 of RMCProfile is compatible with the input created by GSAS-II, but not V6.7.9.
fullrmc
A modern software toolkit for large-box PDF & S(Q) fitting. Use version 5.0 or later.
Dysnomia
Computes enhanced Fourier maps with Maximum Entropy estimated extension of reflection sphere