source: trunk/docs/source/packages.rst

Last change on this file was 5020, checked in by toby, 3 months ago

index changes for CCTBX; new scrolled output routine; document external routines

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1Required packages
4GSAS-II requires a standard Python interpreter to be installed, as
5well as several separately-developed packages. GSAS-II is being
6developed using Python 2.7, 3.6 and 3.7. At this point we think that
7most sections of the code have been exercised in Python 2 and 3,
8but  bugs are still expected (please report them). Our
9goal is to keep the code compliant with both Python 2.7 and 3.x for
10the immediate future.
12Note that the packages listed below are not distributed as part of the Python standard
13library. We use the free Anaconda Python (
14distribution (and provide installers based on that), but there are
15many other fine distributions, such as Enthought Inc.'s Canopy and
16Python(x,y), see here:
17We do some testing using the older Enthought Python Distribution
18(EPD); this is known to have some problems with reading CIFs and
19encourage updating from that.
21More details on allowed and prefered package versions can be found in
22the documentation for variable :attr:`GSASIIdataGUI.versionDict`.
24GUI Requirements
27When using the GSAS-II graphical user interface (GUI), the following
28Python extension packages are required:
30* wxPython ( Note that GSAS-II has been tested with wxPython 2.8.x, 3.0.x and 4.0.x. We encourage use of 3.0 with Python 2.7 and 4.x with Python 3.x.
31* NumPy (,
32* SciPy (,
33* matplotlib (  and
34* PyOpenGL ( Note: a copy of this is distributed with GSAS-II (at present) and will be installed if the Python setuptools package is present.
36Several packages are used in sections of the code, but are not
37required. If these packages are not present, warning messages may be
38generated if they would be needed, but the vast bulk of GSAS-II will function normally.
40* Pillow ( or PIL ( This is used to save
41  and read certain types of images.
42* h5py is the HDF5 interface and hdf5 is the support package. These
43  packages are (not surprisingly) required
44  to import images from HDF5 files. If these libraries are not present,
45  the HDF5 importer(s) will not appear in the import menu and a
46  warning message appears on GSAS-II startup.
47* imageio is used to make movies.
48* svn: When using Anaconda we also encourage installation of the
49  svn (subversion) conda package. This is not actually part of Python
50  and can be installed directly into your system's configuration. It is used by
51  GSAS-II to download updates to our code.
53Scripting  Requirements
56When using the GSAS-II scripting interface (:mod:`GSASIIscriptable`),
57only the following Python extension packages are required:
59* NumPy (,
60* SciPy (
62Note that some sections of the code may require matplotlib (, Pillow
63( (or PIL,
64, or h5py + hdf5 to function
65but scripts will load and run without these.
68External and Supplied Programs
71GSAS-II provides interfaces to use a number of programs developed by
72others. Some are included with GSAS-II and others must be installed
73separately. When these programs are accessed, citation
74information is provided.
76GSAS-II includes copies of these programs:
78  **DIFFaX**
79    Simulate layered structures with faulting
81  **CifFile**
82    A software library used to read data and structures from CIF
84  **Shapes**
85    Model small angle scattering with shaped particles
87  **NIST FPA**
88    Use Fundamental Parameters to determine GSAS-II profile function
90No additional steps beyond a standard installation
91are needed to access their functionality.
93**Bilboa Crystallographic Server**: GSAS-II directly access the
94Bilboa Crystallographic Server (provided
95the computer has internet access). This allows automated use of the
96k-SUBGROUPSMAG, k-SUBGROUPS and PseudoLattice web utilities for
97computation of space group subgroups, color (magnetic) subgroups &
98lattice search.
100At the request of the program authors, these programs are not included
101with GSAS-II and must be installed separately:
103  **RMCProfile**
104    Large-box PDF & S(Q) fitting. We have heard from users that V6.7.7
105    of RMCProfile is compatible with the input created by GSAS-II,
106    but not V6.7.9.
108  **fullrmc**
109    A modern software toolkit for large-box PDF & S(Q) fitting. Use
110    version 5.0 or later.
112  **Dysnomia**
113    Computes enhanced Fourier maps with Maximum Entropy estimated
114    extension of reflection sphere
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