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Fix typo
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.codespell/ignore_words.txt

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@@ -9,3 +9,9 @@ socio-economic
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;; Frobenius norm used in np.linalg.norm
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fro
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;; class name within distutils module
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ccompiler
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;; structure file format
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discus

AUTHORS.rst

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Authors
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=======
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Billinge Group and community contibutors.
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Billinge Group and community contributors.
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----
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@@ -17,7 +17,7 @@ Previous significant contributors to this code were
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Pavol Juhas, Chris Farrow, Jacques Bloch, Wenduo Zhou
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Please see the github contributions and the header of each source file
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Please see the github contributions and the header of each source file
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for a detailed list of
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contributors. This is an open-source project and we hope and expect
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that the list of contributors will expand with time. Many thanks to

README.rst

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@@ -121,7 +121,7 @@ and run the following ::
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pip install .
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To confirm that the installation was successful, run the following in a terminal ::
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python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)"
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Support and Contribute

doc/source/examples.rst

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@@ -59,7 +59,7 @@ The first example shows how to calculates the PDF for FCC nickel and saves the r
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# display plot window, this must be the last command in the script
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plt.show()
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The scripts can be downloaded :download:`here <examples/Ni_calculation.py>`.
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The scripts can be downloaded :download:`here <examples/Ni_calculation.py>`.
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=======================================
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Example 2: Performing simple refinement

pyproject.toml

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@@ -54,7 +54,7 @@ dependencies = {file = ["requirements/pip.txt"]}
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[tool.codespell]
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exclude-file = ".codespell/ignore_lines.txt"
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ignore-words = ".codespell/ignore_words.txt"
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skip = "*.cif,*.dat"
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skip = "*.cif,*.dat,*.cc,*.h"
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[tool.black]
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line-length = 115

src/diffpy/pdffit2/pdffit.py

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@@ -301,7 +301,7 @@ def calc(self):
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Raises:
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pdffit2.calculationError when allocated space cannot
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accomodate calculation
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accommodate calculation
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pdffit.unassignedError when space for calculation has not been
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allocated
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"""
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This function should only be called after data has been loaded or
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calculated. Before a refinement, the list of r-points will reflect the
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data. Afterwords, they will reflect the fit range.
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data. Afterwards, they will reflect the fit range.
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Raises: pdffit2.unassignedError if no data exists
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@@ -599,7 +599,7 @@ def getpdf_obs(self):
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This function should only be called after data has been loaded or
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calculated. Before a refinement, the list of r-points will reflect the
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data. Afterwords, they will reflect the fit range.
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data. Afterwards, they will reflect the fit range.
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Raises: pdffit2.unassignedError if no data exists
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@@ -613,7 +613,7 @@ def getpdf_diff(self):
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This function should only be called after data has been loaded or
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calculated. Before a refinement, the list of r-points will reflect the
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data. Afterwords, they will reflect the fit range.
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data. Afterwards, they will reflect the fit range.
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Raises: pdffit2.unassignedError if no data exists
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@@ -880,7 +880,7 @@ def blen(self, *args):
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if isinstance(a2, numbers.Integral):
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a2 = atom_types[a2 - 1]
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except IndexError:
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# index of non-existant atom type
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# index of non-existent atom type
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return
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# arguments are OK here, get bond length dictionary
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bld = pdffit2.bond_length_types(self._handle, a1, a2, lb, ub)
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Return a dictionary of distance data containing
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dij : list of bond lenghts within given bounds
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ddij : list of bond legnth standard deviations
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dij : list of bond lengths within given bounds
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ddij : list of bond length standard deviations
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ij0 : pairs of atom indices starting from 0
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ij1 : pairs of atom indices starting from 1
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