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35 changes: 9 additions & 26 deletions README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -50,16 +50,16 @@ target function being optimized can be specified by the user according to the
data available.

Within the diffpy.srfit framework, any parameter used in describing the
structure of a material can be passed as a refinable variable to the global
model can be passed as a refinable variable to the global
optimizer. Once parameters are declared as variables they can easily be turned
"on" or "off", i.e. fixed or allowed to vary. Additionally, variables may be
constrained to obey mathematical relationships with other parameters or
variables used in the structural model. Restraints can be applied to
variables used in the model. Restraints can be applied to
variables, which adds a penalty to the refinement process commensurate with the
deviation from the known value or range. The cost function can also be
customized by the user. If the refinement contains multiple models, each model
customized by the user. If the refinement contains multiple ``physics" models, each model
can have its own cost function which will be properly weighted and combined to
obtain the total cost function. Additionally, diffpy.srfit is designed to be
obtain the total cost function. Additionally, ``diffpy.srfit`` is designed to be
extensible, allowing the user to integrate external calculators to perform
co-refinements with other techniques.

Expand Down Expand Up @@ -98,7 +98,11 @@ If you use diffpy.srfit in a scientific publication, we would like you to cite t
Installation
------------

The preferred method is to use `Miniconda Python
The best way to install ``diffpy.srfit`` is as part of the ``diffpy.cmi`` package. Please
see https://github.com/diffpy/diffpy.cmi for installation information.

If for some reason you want to install the ``diffpy.srfit`` library on its own,
the preferred method is to use `Miniconda Python
<https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_
and install from the "conda-forge" channel of Conda packages.

Expand All @@ -114,27 +118,6 @@ The following creates and activates a new environment named ``diffpy.srfit_env``

The output should print the latest version displayed on the badges above.

This will install the minimal `diffpy.srfit` installation. It will often be used
as along with other packages for manipulating and computing crystal structures
and so on. We also therefore recommend installing the following:

* ``diffpy.structure`` - crystal structure container and parsers,
https://github.com/diffpy/diffpy.structure
* ``pyobjcryst`` - Crystal and Molecule storage, rigid units, bond
length and bond angle restraints, https://github.com/diffpy/pyobjcryst

Optimizations involving pair distribution functions PDF or bond valence
sums require

* ``diffpy.srreal`` - python library for PDF calculation,
https://github.com/diffpy/diffpy.srreal

Optimizations involving small angle scattering or shape characteristic
functions from the diffpy.srfit.sas module require

* ``sas`` - module for calculation of P(R) in small-angle scattering
from the SasView project, http://www.sasview.org

Fallback Installation
---------------------

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