diffpy diffpy.srreal issues

diffpy / diffpy.srreal

Python library for PDF calculation and assortment of real-space utilities.

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issues

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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