|
|
|
@3595
|
7 years |
vondreele |
fix singular matrix problem for magnetic atoms with zero moment.
|
|
|
|
@3433
|
7 years |
vondreele |
objectScanIgnore additions
put in phase fro mag reflections
better …
|
|
|
|
@3423
|
7 years |
vondreele |
fix chemical composition restraint. Wasn't updating with new fracs …
|
|
|
|
@3418
|
7 years |
vondreele |
move SGMagSpinBox from G2phsGUI to G2ctrlGUI
add selection of spin …
|
|
|
|
@3416
|
7 years |
vondreele |
One more tweak to Mag moment derivatives
|
|
|
|
@3415
|
7 years |
vondreele |
change testDeriv.py so it can be run in a bat file.
mag moment …
|
|
|
|
@3414
|
7 years |
vondreele |
correct Uij & sin/cosUij derivatives for i!=j; all needed *2.
|
|
|
|
@3383
|
7 years |
vondreele |
|
|
|
|
@3380
|
7 years |
vondreele |
Add several text blocks to tutorial listing & switch format to display …
|
|
|
|
@3374
|
7 years |
vondreele |
further mag derivatives - getting closer
|
|
|
|
@3372
|
7 years |
vondreele |
disable printing of debug info for binary location & config controls …
|
|
|
|
@3353
|
7 years |
vondreele |
remove call to paint after selecting all atoms. (paint cleared …
|
|
|
|
@3346
|
7 years |
vondreele |
fix the 1,1,1,90,90,90 problem for lattice parm default - 2 places
|
|
|
|
@3341
|
7 years |
vondreele |
simplify mag moment derivatives
|
|
|
|
@3340
|
7 years |
vondreele |
make testDeriv py3 compatible
fix problem with Reload draw atoms - mag …
|
|
|
|
@3339
|
7 years |
vondreele |
fix to magstructure factor calc for multiple mag atoms
fxn now OK, but …
|
|
|
|
@3338
|
7 years |
vondreele |
fix SpnFlp? issues for mcif imports - had messed up mag structure …
|
|
|
|
@3337
|
7 years |
vondreele |
fixes to MagStructureFactor2use ValidatedTxYctrl? for unit cell input …
|
|
|
|
@3320
|
7 years |
vondreele |
implement new delt/sig subplot for PWDR & SASD plots - nvoked with 'w' …
|
|
|
|
@3297
|
7 years |
vondreele |
progress on magnetism - BNS system ok for monoclinic, orthorhombic, …
|
|
|
|
@3268
|
7 years |
vondreele |
begin work on incommensurate mag SF calcs.
fix problem with fade calc. …
|
|
|
|
@3266
|
7 years |
vondreele |
change modulated wave type assignments so one for each kind of wave …
|
|
|
|
@3254
|
7 years |
vondreele |
fix XsSave? names problem (G2IO)
try to get ProgressBar? box to stay on …
|
|
|
|
@3245
|
7 years |
vondreele |
fix problem with incommensurate magnetic structures from CIFhklReader …
|
|
|
|
@3240
|
7 years |
vondreele |
fix single crystal refine print bug
fade user excluded reflections in …
|
|
|
|
@3232
|
7 years |
vondreele |
fix magnetic math in G2strMath
|
|
|
|
@3231
|
7 years |
vondreele |
fix bug in IndexPeaks? display
fix import pypowder issue in G2math
fix …
|
|
|
|
@3224
|
7 years |
vondreele |
fix phase offset in modulations
mark places to fix mag structure …
|
|
|
|
@3219
|
7 years |
vondreele |
fix import mag commensurate structures - all drawn correctly now …
|
|
|
|
@3157
|
8 years |
vondreele |
add Lorentzian term 'Z' to CW profile instrument parameters - constant …
|
|
|
|
@3149
|
8 years |
vondreele |
Fix Jacobian refine bug
|
|
|
|
@3136
|
8 years |
vondreele |
make GSAS-II python 3.6 compliant & preserve python 2.7 use;changes: …
|
|
|
|
@3129
|
8 years |
toby |
bug fixes
|
|
|
|
@3095
|
8 years |
vondreele |
add new confit parm: Show_timing
enable editing of the Use column in …
|
|
|
|
@3093
|
8 years |
toby |
fix multiprocessing with constraints
|
|
|
|
@3068
|
8 years |
vondreele |
fix parameter display to show nan (crashed before)
trap with error if …
|
|
|
|
@3048
|
8 years |
vondreele |
remove item from config_example.py
fix bug in FindAtomsDraw?
implement …
|
|
|
|
@3041
|
8 years |
toby |
Fully implement multiprocessing on reflection loops, but currently …
|
|
|
|
@3005
|
8 years |
vondreele |
fix multiprocess for getProfileDerivMP - useMP=False
|
|
|
|
@3004
|
8 years |
toby |
Add multiprocessing for derivatives, but commented out
|
|
|
|
@3000
|
8 years |
toby |
make the two frame version the trunk as we hit version 3000
|
|
|
|
@2894
|
8 years |
toby |
speed derivative computation; add commented timing code
|
|
|
|
@2862
|
8 years |
vondreele |
comment out GetFobsSq? from errRefine - should save time recalculating …
|
|
|
|
@2858
|
8 years |
vondreele |
fix Pawley restraint problem
force skip of disordered residues in pdb …
|
|
|
|
@2838
|
8 years |
vondreele |
add a bit of printing to LS & show no. of penalty fxns
|
|
|
|
@2837
|
8 years |
vondreele |
fix aniso Uij derivatives - were messing up Uii on trig/hex 3-fold axes
|
|
|
|
@2815
|
8 years |
vondreele |
sign changes & fix error in texture & Pawley restraints
|
|
|
|
@2808
|
8 years |
vondreele |
small fixes to reflectometry calcs.
fix Hessian restraint bug - wrong …
|
|
|
|
@2797
|
8 years |
vondreele |
fix simulation problem when calc intensities too small
|
|
|
|
@2754
|
8 years |
vondreele |
fix "off-by-one" problem in powder profiles; calc missed last point - …
|
|
|
|
@2753
|
8 years |
vondreele |
minor shuffling about for atom constraints - no discernable impact …
|
|
|
|
@2752
|
8 years |
vondreele |
fix (again) a LeBail? bug on loading a new phase
|
|
|
|
@2750
|
8 years |
vondreele |
fix issues with adding new phase, forgetting to add atoms to it,
and …
|
|
|
|
@2732
|
8 years |
vondreele |
finish up LeBail? extraction option
|
|
|
|
@2728
|
8 years |
vondreele |
disable LeBail? stuff - messed up Rietveld.
|
|
|
|
@2727
|
8 years |
vondreele |
fix issue with formula volume in PDF creation
block Lebail selection …
|
|
|
|
@2718
|
8 years |
vondreele |
implement LaBail? - not finished.
|
|
|
|
@2715
|
8 years |
vondreele |
put histogram numbers in sorted order for View LS parms
remove some …
|
|
|
|
@2695
|
8 years |
vondreele |
use min(intensity) as default for PDF Flat Bkg - gives better start …
|
|
|
|
@2616
|
8 years |
vondreele |
add Durbin-Watson statistic to refinement results for PWDR data
some …
|
|
|
|
@2598
|
8 years |
vondreele |
serviceable derivatives for mag moments - not perfect except for …
|
|
|
|
@2596
|
8 years |
vondreele |
tidy up PDF setup - add IofQmin? default
something that works for 1D …
|
|
|
|
@2550
|
9 years |
vondreele |
fix binary import for Bruker raw files
fix issues for new atoms in mag …
|
|
|
|
@2548
|
9 years |
vondreele |
put profiler into testDeriv.py
|
|
|
|
@2546
|
9 years |
vondreele |
cleanup of all GSASII main routines - remove unused variables, dead …
|
|
|
|
@2539
|
9 years |
vondreele |
fix to unicode character in directory name problem
numerous unused …
|
|
|
|
@2534
|
9 years |
vondreele |
fix exp importer for magnetic structures - mishandled U's
|
|
|
|
@2523
|
9 years |
vondreele |
fix errors in Frac function/derivs for magnetic structures
|
|
|
|
@2522
|
9 years |
vondreele |
Do Ivo's changes & some more work on mag derivatives.
|
|
|
|
@2520
|
9 years |
vondreele |
remove unused & commented Srr fctr & deriv routines
Mag moment …
|
|
|
|
@2512
|
9 years |
vondreele |
remove 'constraint' and 'restraint' from Consraints & Restraints tabs …
|
|
|
|
@2508
|
9 years |
vondreele |
fix move difference curve problem
mag derivs are better but still not …
|
|
|
|
@2506
|
9 years |
vondreele |
some work on automatic mag constraints
move a dlg.Destroy() in …
|
|
|
|
@2501
|
9 years |
vondreele |
fix (again!) mag moment drawings
clean up testDeriv
|
|
|
|
@2500
|
9 years |
vondreele |
protect a dlg in DoIndexPeaks?
fix a lost G2frame.LimitsTable? - need to …
|
|
|
|
@2499
|
9 years |
vondreele |
move setting of G2frame.HKL from MakeReflectionTable? to ShowReflTable?; …
|
|
|
|
@2497
|
9 years |
vondreele |
further work on mag derivatives all seem ok except Mx, My, & Mz
|
|
|
|
@2495
|
9 years |
vondreele |
some cleanup of Data tab
fix (!) crash after Refine for Costraints & …
|
|
|
|
@2493
|
9 years |
vondreele |
add display of phase weight fraction to DData tab
|
|
|
|
@2492
|
9 years |
vondreele |
fix handling of Lande g factor
fix Mag structure factor calcs - now OK …
|
|
|
|
@2491
|
9 years |
vondreele |
fix bug for call to GetPhaseData? in export phase
put in stub for …
|
|
|
|
@2486
|
9 years |
vondreele |
fix mag form factor lookup - some aren't chemical valences (e.g. Fe+4) …
|
|
|
|
@2484
|
9 years |
vondreele |
fix transform to properly move magnetic moments (if space group is not …
|
|
|
|
@2483
|
9 years |
vondreele |
fix site symmetry issues for magnetic moments on special positions
|
|
|
|
@2481
|
9 years |
vondreele |
force Transform to delete nonmagnetic atoms if phase made magnetic & …
|
|
|
|
@2480
|
9 years |
vondreele |
add make magnetic phase to General/Transform? option
trap missing rigid …
|
|
|
|
@2478
|
9 years |
vondreele |
work up to magnetic structure factor calcs.
|
|
|
|
@2405
|
9 years |
vondreele |
fix missing 'Modulated' key problem
|
|
|
|
@2401
|
9 years |
vondreele |
begin adding magnetism; change space group fortran code
modify …
|
|
|
|
@2240
|
9 years |
vondreele |
Trap bad cell refinement in Rietveld
|
|
|
|
@2155
|
9 years |
vondreele |
fix bug - Mustrain: should be Mustrain; everywhere
|
|
|
|
@2130
|
9 years |
vondreele |
fix refinement with excluded regions & correctly show reflection list …
|
|
|
|
@2123
|
9 years |
vondreele |
code cleanup & simplification in StructureFactor? & Dervs
block …
|
|
|
|
@2122
|
9 years |
vondreele |
minor fixes in Twin structure factor calcs
|
|
|
|
@2121
|
9 years |
vondreele |
fix errors in StructureFactorDerv2; only apparent in TOF XN refinements
|
|
|
|
@2115
|
9 years |
vondreele |
remove im from SStructureFactor arguments (always = 1 & not needed) …
|
|
|
|
@2111
|
9 years |
vondreele |
fix to mod vec edit & search
comment out unused StructureFactorDerv? …
|
|
|
|
@2110
|
9 years |
vondreele |
add menu item for global setting of wave vary parameters - TBD
split …
|
|
|
|
@2097
|
9 years |
vondreele |
name fix in AtomTypeSelect? - remove ( & )
split StructureFactorDeriv? …
|
|
|
|
@2096
|
9 years |
vondreele |
a bit more blocked derivative work - Babinet parms now OK.
|
|
|
|
