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aaf5200316
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Merge branch 'develop' into collected-small-changes
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2024-06-06 02:17:50 -04:00 |
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7ef9a93a75
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Merge pull request #4167 from stanmoore1/kk_hybrid_topo
Port hybrid bond topology styles to Kokkos
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2024-06-05 09:44:54 -06:00 |
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de988b271b
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Merge branch 'develop' into collected-small-changes
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2024-06-04 17:16:16 -04:00 |
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d512326f06
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Fix uninitialized variable
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2024-06-04 15:06:34 -06:00 |
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f5253eb926
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Merge pull request #4174 from akohlmey/atom-map-library-interface
Add support for extracting a few more properties and the Atom::map() function to the library interface
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2024-06-04 13:23:31 -06:00 |
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118fa8e209
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must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
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2024-06-03 07:47:59 -04:00 |
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7df21a0e79
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remove unused variables
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2024-05-31 12:11:20 -04:00 |
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1d7fa4f1a8
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register build number for Windows 11 24H2
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2024-05-30 19:41:28 -04:00 |
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e8ee0d9e71
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Merge pull request #4171 from akohlmey/sort-vector
Add special variable functions sort() and rsort() for sorting vectors by value
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2024-05-28 16:22:08 -06:00 |
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dedcfa157c
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Merge pull request #4157 from lab-cosmo/bugfix/ipi-neigh
Performance improvements for fix_ipi
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2024-05-28 15:06:15 -06:00 |
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3bc367e0b0
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implement suggestions made by @rbberger
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2024-05-25 05:00:08 -04:00 |
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e53cc86622
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support extracting few more global properties and add interface to Atom::map()
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2024-05-24 19:54:26 -04:00 |
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29e64748c0
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Fix issue with virtual inheritance in Kokkos deallocate_topo function
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2024-05-23 12:18:18 -06:00 |
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371ec2036f
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support trailing brackets for sort() and rsort()
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2024-05-23 01:24:41 -04:00 |
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272ce64272
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add special function for sorting vectors
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2024-05-22 23:46:36 -04:00 |
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5ffff255ea
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simplify with STL classes
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2024-05-22 23:46:13 -04:00 |
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c1538c2f78
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move varstyle array definition to Variable class so it can be used in a more general way
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2024-05-22 23:42:56 -04:00 |
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8f61bc57d2
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move xhold checks caller-side
this also allows it to fall-back on do-nothing rather than crash
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2024-05-22 10:02:52 +02:00 |
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ea3bd6043f
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whitespace
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2024-05-20 14:36:01 -06:00 |
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c55901f8ce
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Port hybrid topology (bond/angle/dihedral/improper) styles to Kokkos
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2024-05-20 14:28:31 -06:00 |
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658dcef145
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fix bug with newton_bond off
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2024-05-20 06:21:23 -04:00 |
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669819405b
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Merge branch 'develop' into collected-small-changes
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2024-05-20 02:55:52 -04:00 |
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6aec49619f
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remove redundant initializers from headers
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2024-05-16 09:42:00 -04:00 |
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c99e582658
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Need to manually enable rocthrust in Makefile build
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2024-05-15 16:33:49 -07:00 |
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852becb32a
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Update Makefile comment
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2024-05-15 14:44:50 -06:00 |
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8fbb959ab3
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Add support for MI300A with unified memory
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2024-05-15 14:40:41 -06:00 |
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16b2ed5cc9
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initialize pointers to null in constructor
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2024-05-15 13:49:54 -04:00 |
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69b8a8c7b3
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remove dead code
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2024-05-15 13:49:07 -04:00 |
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83a4ff06bd
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fix segfault
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2024-05-14 08:14:38 -04:00 |
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c8821606fb
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Merge branch 'develop' into patch-1
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2024-05-14 07:25:34 -04:00 |
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b5ecea502a
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Changed folding logic to use minimum_image rather than pbc
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2024-05-14 08:51:40 +02:00 |
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2dc5931829
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Fix whitespace
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2024-05-13 22:34:21 +02:00 |
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bc38b55941
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Removed iostream import
Leftover from debugging output
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2024-05-13 22:33:48 +02:00 |
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7b728cd434
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No need to go through the whole list if one atom has moved enough to trigger re-compute of the NL
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2024-05-13 22:33:48 +02:00 |
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ad90c9836f
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Just some additional comments, and removed debug output
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2024-05-13 22:33:48 +02:00 |
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fe19a7efb5
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disable Nagle's algorithm for internet socket
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2024-05-13 22:33:48 +02:00 |
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bb471b1c86
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Minimally-invasive implementation of the ipi-side modification
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2024-05-13 22:33:48 +02:00 |
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b3fc34f240
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Try a (dirty) fix to the i-pi neighbor list update problem
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2024-05-13 22:33:48 +02:00 |
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f05a551ffe
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Update compute_stress_mop.cpp
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2024-05-13 21:32:17 +02:00 |
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86103fa89b
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revert changes for triclinic boxes in compute_stress_mop.cpp
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2024-05-13 21:23:50 +02:00 |
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ed507dc676
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revert changes in compute_stress_mop.h
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2024-05-13 21:20:32 +02:00 |
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4330530237
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Merge pull request #4068 from dhairyaiitb/develop
Coefficient of restitution based damping in granular models
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2024-05-13 12:43:19 -06:00 |
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0a389bf673
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Merge branch 'develop' of github.com:lammps/lammps into patch-1
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2024-05-13 12:24:02 -06:00 |
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4e7bddaa0b
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remove unused variables
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2024-05-13 13:55:09 -04:00 |
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af540bec8b
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Merge pull request #4142 from jrgissing/count/types-return_integer_for_lj_units
flag output for compute count/type as intensive vs extensive
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2024-05-13 11:48:35 -06:00 |
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d0f8d9eeb1
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Merge branch 'develop' into dhairyaiitb/develop
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2024-05-13 13:47:21 -04:00 |
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67b6c36941
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Merge pull request #4150 from Bibobu/cg_stuck_bug
Avoiding forcezero infinite loop with zero energy.
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2024-05-13 11:46:16 -06:00 |
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f747bb975f
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Merge pull request #3824 from jrgissing/fix_reaxff/species-fixes
Fix reaxff/species fixes
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2024-05-13 11:25:40 -06:00 |
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00d8c6623d
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Merge pull request #3810 from jrgissing/create_atoms-overlap_w_mol
Create atoms: overlap keyword for atomic molecule
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2024-05-13 11:08:34 -06:00 |
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fd1aa7356d
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Merge pull request #3118 from jrgissing/replicate_periodic_box
Replicate periodic box
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2024-05-13 11:06:47 -06:00 |
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