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diffpy
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diffpy.srreal
Python library for PDF calculation and assortment of real-space utilities.
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Fix at-exit cleanup to avoid the GIL error
#28
pavoljuhas
closed
3 weeks ago
4
Unknown atom or ion symbol error
#27
Tieqiong
opened
3 weeks ago
0
Migration to pyproject
#26
Sparks29032
opened
3 months ago
5
Update for 3.9+
#25
Sparks29032
closed
3 months ago
0
Identical PDF outputs with large Qmax
#24
lanikaling
opened
3 years ago
6
this is a SUPER WIP, i am outlining the basic steps in coelhos algor…
#23
samrmayers
closed
4 years ago
0
modified code to use Q_broad_new attributes in libdiffpy peak widths
#22
rjkoch
opened
4 years ago
1
deprecate setScatteringFactorTableByType
#21
pavoljuhas
opened
5 years ago
0
Fix Atom attributes crash on numpy int values
#20
pavoljuhas
closed
5 years ago
1
Improve pair mask handling
#19
pavoljuhas
closed
5 years ago
1
Atom attributes crash when assigned numpy.int64
#18
pavoljuhas
closed
5 years ago
0
wrap BaseBondGenerator::selectSites
#17
pavoljuhas
opened
5 years ago
0
switch to direct serialization
#16
pavoljuhas
closed
5 years ago
2
PeakWidthModel serialization
#15
pavoljuhas
closed
5 years ago
1
add converter for gemmi CIF reader
#14
pavoljuhas
opened
6 years ago
0
add converter for pymatgen.structure
#13
pavoljuhas
opened
6 years ago
0
Fix result conversion for CrystalStructureAdapter.getEquivalentAtoms
#12
pavoljuhas
closed
6 years ago
0
increased PDFCalculator.rstep gives very different PDF
#11
pavoljuhas
opened
6 years ago
0
expose visitor object and methods
#10
pavoljuhas
opened
6 years ago
0
Use "BASIC" evaluatortype for parallel calculations.
#9
pavoljuhas
closed
7 years ago
3
Parallel calculator example doesn't yield consistent result as single calculator
#8
chiahaoliu
closed
7 years ago
2
Add multithreading example
#7
iTerminate
closed
8 years ago
0
ensure imports of all tweaks for srreal_ext classes
#6
pavoljuhas
closed
8 years ago
0
add micro field to libdiffpy_version_info
#5
pavoljuhas
closed
8 years ago
0
wrap PairQuantity::stashPartialValue and restorePartialValue
#4
pavoljuhas
closed
9 years ago
0
support evaluation of average scattering factors
#3
pavoljuhas
closed
8 years ago
1
update LICENSE text
#2
pavoljuhas
closed
10 years ago
1
diffpy.srreal master is incompatible with dependency libdiffpy
#1
mmckerns
closed
10 years ago
1