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sbillinge merged 2 commits into from
Oct 27, 2026
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doc & test: Add documentation and update testing standards #8

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aa98599
test: move structure helpers to conftest fixtures and drop unittest c…
cadenmyers13 Oct 26, 2026
a0c7f8b
docs: add srfit migration guide, structure adapter guide and examples
cadenmyers13 Oct 26, 2026
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15 changes: 12 additions & 3 deletions README.rst
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Expand Up @@ -38,7 +38,16 @@

diffpy.cmi package for doing refinements with structure objects

* LONGER DESCRIPTION HERE
``diffpy.cmistructure`` adapts crystal and molecular structures to the
``diffpy.srfit`` ParameterSet interface, so lattice parameters, atom positions
and displacement parameters can be refined. It supports
``diffpy.structure.Structure``, ``pyobjcryst`` crystals and molecules, and
``cctbx`` crystals. It also generates space group constraints and bond valence
sum restraints.

This code was moved from ``diffpy.srfit.structure``. If you are updating a
script, see the `migration guide
<https://diffpy.github.io/diffpy.cmistructure/migrating-from-srfit.html>`_.

For more information about the diffpy.cmistructure library, please consult our `online documentation <https://diffpy.github.io/diffpy.cmistructure>`_.

Expand Down Expand Up @@ -82,7 +91,7 @@ and run the following ::

This package also provides command-line utilities. To check the software has been installed correctly, type ::

diffpy.cmistructure --version
diffpy-cmistructure --version

You can also type the following command to verify the installation. ::

Expand All @@ -91,7 +100,7 @@ You can also type the following command to verify the installation. ::

To view the basic usage and available commands, type ::

diffpy.cmistructure -h
diffpy-cmistructure -h

Getting Started
---------------
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369 changes: 369 additions & 0 deletions docs/examples/data/C60.stru
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