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Updated AdvancedMH.jl wrapper and fixed compatibility issue. #322

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8c7bbe9
Correct for periodicity in quantise_diatomic
Alexsp32 Jul 11, 2023
8bceb71
Split velocity array into slab & molecule as well
Alexsp32 Jul 11, 2023
a182247
Checking for PeriodicCell now type invariant
Alexsp32 Jul 12, 2023
ba6bc2e
Partial fix for #292
Alexsp32 Jul 13, 2023
49e927d
Add debug info
Alexsp32 Aug 15, 2023
e4cc66f
More debug info
Alexsp32 Aug 15, 2023
45eaa64
Possibly translating in the wrong direction
Alexsp32 Aug 16, 2023
16f804c
More debug outputs
Alexsp32 Aug 16, 2023
11c0e18
Fix unrelated typo
Alexsp32 Aug 18, 2023
e57ca70
Improve accuracy of equilibrium bond length
jamesgardner1421 Aug 18, 2023
cc1414f
Fix missing import
jamesgardner1421 Aug 18, 2023
d996f6d
Add vectorised version of `quantise_diatomic`
Alexsp32 Aug 21, 2023
c08efa9
Delay rounding of J values until return
jamesgardner1421 Aug 21, 2023
9786fdd
Fix type definition
jamesgardner1421 Aug 25, 2023
d5e622f
Add energy_distribution_from_quantisation
Alexsp32 Sep 14, 2023
48277c8
Calculate force constant differently
Alexsp32 Sep 14, 2023
e3f7faa
Mistake in energy expression
Alexsp32 Sep 14, 2023
c1d43b3
Use implemented method for force constant
Alexsp32 Sep 29, 2023
352df9b
Made E_delta more meaningful
Alexsp32 Sep 29, 2023
524d365
Merge branch 'main' into AS_dev
Alexsp32 Nov 7, 2023
f7d45ab
Attempted fix for #320
Alexsp32 Dec 4, 2023
922fb7a
Initial test for #321
Alexsp32 Dec 4, 2023
45e47ea
Modify AdvancedMH.jl keyword handling #321
Alexsp32 Dec 5, 2023
3e18b56
Drop compat for AdvancedMH.jl<0.8 for #320,#321
Alexsp32 Dec 5, 2023
a63cfb1
Diagnosis attempt for failing workflow
Alexsp32 Dec 5, 2023
fc12dd6
Found the culprit, it's a new MKL build
Alexsp32 Dec 5, 2023
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Fix unrelated typo
  • Loading branch information
Alexsp32 authored and jamesgardner1421 committed Aug 25, 2023
commit 11c0e18a6574292e2c2f2c664d11cd9a575a2e67
2 changes: 1 addition & 1 deletion src/DynamicsOutputs.jl
Original file line number Diff line number Diff line change
@@ -64,7 +64,7 @@ export OutputPosition

Output the position of the ring polymer centroid at each timestep during the trajectory.
"""
OutputCentroidPosition(sol, i) = [get_centroid(get_position(u)) for u in sol.u]
OutputCentroidPosition(sol, i) = [get_centroid(get_positions(u)) for u in sol.u]
export OutputCentroidPosition

"""