Skip to content

Commit e52f047

Browse files
authored
update installation instructions (#209)
1 parent 1784d8d commit e52f047

1 file changed

Lines changed: 9 additions & 26 deletions

File tree

README.rst

Lines changed: 9 additions & 26 deletions
Original file line numberDiff line numberDiff line change
@@ -50,16 +50,16 @@ target function being optimized can be specified by the user according to the
5050
data available.
5151

5252
Within the diffpy.srfit framework, any parameter used in describing the
53-
structure of a material can be passed as a refinable variable to the global
53+
model can be passed as a refinable variable to the global
5454
optimizer. Once parameters are declared as variables they can easily be turned
5555
"on" or "off", i.e. fixed or allowed to vary. Additionally, variables may be
5656
constrained to obey mathematical relationships with other parameters or
57-
variables used in the structural model. Restraints can be applied to
57+
variables used in the model. Restraints can be applied to
5858
variables, which adds a penalty to the refinement process commensurate with the
5959
deviation from the known value or range. The cost function can also be
60-
customized by the user. If the refinement contains multiple models, each model
60+
customized by the user. If the refinement contains multiple ``physics" models, each model
6161
can have its own cost function which will be properly weighted and combined to
62-
obtain the total cost function. Additionally, diffpy.srfit is designed to be
62+
obtain the total cost function. Additionally, ``diffpy.srfit`` is designed to be
6363
extensible, allowing the user to integrate external calculators to perform
6464
co-refinements with other techniques.
6565

@@ -98,7 +98,11 @@ If you use diffpy.srfit in a scientific publication, we would like you to cite t
9898
Installation
9999
------------
100100

101-
The preferred method is to use `Miniconda Python
101+
The best way to install ``diffpy.srfit`` is as part of the ``diffpy.cmi`` package. Please
102+
see https://github.com/diffpy/diffpy.cmi for installation information.
103+
104+
If for some reason you want to install the ``diffpy.srfit`` library on its own,
105+
the preferred method is to use `Miniconda Python
102106
<https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_
103107
and install from the "conda-forge" channel of Conda packages.
104108

@@ -114,27 +118,6 @@ The following creates and activates a new environment named ``diffpy.srfit_env``
114118

115119
The output should print the latest version displayed on the badges above.
116120

117-
This will install the minimal `diffpy.srfit` installation. It will often be used
118-
as along with other packages for manipulating and computing crystal structures
119-
and so on. We also therefore recommend installing the following:
120-
121-
* ``diffpy.structure`` - crystal structure container and parsers,
122-
https://github.com/diffpy/diffpy.structure
123-
* ``pyobjcryst`` - Crystal and Molecule storage, rigid units, bond
124-
length and bond angle restraints, https://github.com/diffpy/pyobjcryst
125-
126-
Optimizations involving pair distribution functions PDF or bond valence
127-
sums require
128-
129-
* ``diffpy.srreal`` - python library for PDF calculation,
130-
https://github.com/diffpy/diffpy.srreal
131-
132-
Optimizations involving small angle scattering or shape characteristic
133-
functions from the diffpy.srfit.sas module require
134-
135-
* ``sas`` - module for calculation of P(R) in small-angle scattering
136-
from the SasView project, http://www.sasview.org
137-
138121
Fallback Installation
139122
---------------------
140123

0 commit comments

Comments
 (0)