A faster reconstruction of the request list for the neigborlist

CHANGES/v2.11.md

@@ -5,6 +5,8 @@ This page contains changes that will end up in 2.11
 ### Changes relevant for users:
 
   - When using [MOLINFO](MOLINFO.md) with the `WHOLE` flag, PBCs in the following actions will be reconstructed using a minimum spanning tree based on the coordinates stored in the MOLFILE reference pdb.
+  - Added the possibility to use the Linked cells algorithm as explained in Allen to build a neighbour list. This can speed up some calculations, when setting up the neigbour list correctly is difficult.
+  - Added the possibility to use the Linked cells algorithm as explained in Allen to the CudaCoordination plugin, removing the upper ceiling on the number of atoms and increasing the performances.
 
 ### Changes relevant for developers:
 

regtest/.gitignore

@@ -45,6 +45,7 @@
 !/wham
 !/metatomic
 !/sizeshape
+!/test_tools
 
 # These files we just want to ignore completely
 tmp

regtest/basic/rt-nl-duplicates-requestlist/config

@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial"