Dev

docs/changelog.rst

@@ -1,6 +1,17 @@
 Changelog
 =========
 
+Version 0.6.2
+-------------
+- Fixed crash in difference refinement with mismatched reflection files: HKL reindexing (``validate_hkl``/``remap``/``reduce_to_spacegroup``) now carries all per-reflection fields (including the anomalous bookkeeping read by ``hkl_for_sf()``) instead of a hardcoded subset.
+- Added a metal shader for structure factor calculation
+- Standardized structure factor calculation geometry
+- Split gpu tests into cuda and mps
+- Reworked VDW pair list creation
+- Reworked backend dispatch: which kernel runs is now read from one declarative table per kernel family (device, dtype, availability probe, failure policy), replacing two hand-written if/elif ladders.
+- Added preconditioned L-BFGS optimizer for joined refinement.
+
+
 Version 0.6.1
 -------------
 - Fixed bug in beta estimation that caused instability in GPU refinement

logo/ASCII.txt

@@ -0,0 +1,21 @@
+                       oo
+                     oo
+                    oo       #
+                  oo        #
+                 oo        #
+                oo       ##    o
+               oo     #####    oo
+              oo   ######       oo
+            oo   #####            oo
+            o    ##======          o
+           oo      ===========     oo
+          oo            ==####      oo
+          o         ##########       o
+          o      ##########          o
+          o      #####==             o
+           o     #===========       o
+           oo         ========     oo
+             oo           ====   oo
+              ooo              ooo
+                oooo        oooo
+                   oooooooooo