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aglie
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Yell
The program for PDF analysis of diffuse scattering from single crystals
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Rw reported wrong
#94
aglie
opened
10 years ago
0
Add general mode
#93
aglie
opened
10 years ago
0
Do not report R1
#92
aglie
closed
10 years ago
0
Format pairs properly
#91
aglie
opened
10 years ago
0
Provide output to a separate file
#90
aglie
opened
10 years ago
0
Wrongly formatted error message
#89
aglie
opened
10 years ago
1
Minor bug for parsing lists
#88
aglie
opened
10 years ago
0
Report covariance matrix
#87
aglie
closed
10 years ago
0
ADP correlation
#86
aglie
closed
10 years ago
1
rename "PointGroup" to "LaueSymmetry"
#85
aglie
closed
10 years ago
0
FFT algorithm gets different scale
#84
aglie
opened
10 years ago
0
PointGroup should be called LaueSymmetry
#83
aglie
closed
10 years ago
0
Allow internal symmetry of a group. Find special positions.
#82
aglie
opened
10 years ago
0
add possibility to add full substitutional correlation matrix, not just upper-left part
#81
aglie
closed
10 years ago
0
Inaccurate name: Modes
#80
aglie
opened
10 years ago
0
add esds of refined variables
#79
aglie
closed
10 years ago
0
FFTGridPadding is dangerous
#78
aglie
opened
10 years ago
0
fft model gets slightly higher scale
#77
aglie
opened
10 years ago
2
Yell: aborted
#76
aglie
closed
10 years ago
0
fft is default
#75
aglie
closed
10 years ago
0
FFT accuracy problem
#74
aglie
opened
10 years ago
1
Variable names with _ _ are not allowed
#73
aglie
closed
10 years ago
0
Symmetry[z,x,y] not always gives error in proper place
#72
aglie
closed
10 years ago
0
Error report starts counting lines from 0
#71
aglie
closed
10 years ago
0
Would be nice if chemical unit would join symmetry related atoms.
#70
aglie
opened
11 years ago
0
Would be nice to just list symmetry of atomic assembly
#69
aglie
opened
11 years ago
0
Seg fault
#68
aglie
closed
11 years ago
0
Integer translations in Symmtery should be allowed
#67
aglie
closed
10 years ago
0
Symmetry operators for variants
#66
aglie
opened
11 years ago
1
add keyword testfft
#65
thweber
opened
11 years ago
0
fft algorithm produces strange artifacts
#64
thweber
closed
11 years ago
0
undefined orientation of 2-fold axis in laue class 2/m
#63
thweber
closed
11 years ago
1
No proper error message
#62
aglie
closed
11 years ago
1
fft and diffuse should be on the same scale.
#61
aglie
closed
11 years ago
0
check weights for correct size
#60
aglie
closed
11 years ago
0
check weights etc for inf and NaNs
#59
aglie
closed
11 years ago
0
Incorrect formulas should fail with reasonable error messages at proper line!
#58
aglie
closed
11 years ago
0
Check how unknown atom types are dealt with
#57
aglie
closed
11 years ago
0
Stop with error message if Laue symmetry doesn't match the lattice
#56
thweber
closed
11 years ago
1
Output numerical correlations (e.g. ten larges correlations or all correlations > 0.9 or both)
#55
thweber
closed
11 years ago
3
substitutional correlation accepts modes as input
#54
aglie
closed
11 years ago
0
Weights.h5
#53
aglie
closed
11 years ago
0
Report understandable refinement messages
#52
thweber
closed
11 years ago
0
Add control to the LSQ refinement
#51
thweber
closed
11 years ago
0
Read the parameter values from a separate file
#50
thweber
opened
11 years ago
0
Empty RefinableVariables block causes segmentation fault
#49
thweber
closed
11 years ago
1
Check special functions are ok
#48
aglie
closed
11 years ago
2
Sometimes ~i eats more than one variable from stack.
#47
aglie
closed
11 years ago
1
"fft" algorithm inconsistent results compaired to "direct" algorithm
#46
thweber
closed
11 years ago
1
special funcitons in expressions
#45
aglie
closed
11 years ago
0
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