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2aacc017cb
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Changes to CMake to hopefully match Sachith's suggestions
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2024-06-12 17:29:30 -06:00 |
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ce7ba21b8b
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clarify potentially misleading comment
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2024-06-12 17:02:25 -04:00 |
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67d86b559e
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Clarifying BPM logic and removing spelling errors in doc
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2024-06-12 14:44:13 -06:00 |
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53db2af179
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Adding ndata accessor to bond history
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2024-06-12 12:27:34 -06:00 |
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610172b9dc
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Merge branch 'lammps:develop' into cg-dna
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2024-06-12 17:38:20 +01:00 |
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2434ad6574
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doc page
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2024-06-12 17:29:16 +02:00 |
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99263ed7d7
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init_atomic with new pair name
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2024-06-12 15:41:38 +02:00 |
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2470d621c8
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wrong header name...
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2024-06-12 15:31:28 +02:00 |
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3686a7fcf3
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wrong cl / cubin header file names
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2024-06-12 15:25:28 +02:00 |
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84ed769ca3
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changing the fix name and file names for coherence
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2024-06-12 15:12:55 +02:00 |
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7f1fbca66f
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update lal_base_dpd for optional charged
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2024-06-12 14:30:54 +02:00 |
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1a310f5729
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Limit CoeffRest gran damping to non-cohesive, prevent potential nans
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2024-06-11 17:03:15 -06:00 |
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5ff853ce67
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Merge branch 'develop' into small-patches
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2024-06-11 16:56:28 -06:00 |
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c190318649
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Small doc page clarifications
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2024-06-11 16:53:10 -06:00 |
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7bb0da5255
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Increased checks for broken bonds in bond BPM
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2024-06-11 16:11:24 -06:00 |
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2d9aad67d0
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Consistent newton checks compute nbond/atom
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2024-06-11 15:24:34 -06:00 |
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e0228d1f15
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Bond history compatability delete atoms
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2024-06-11 13:16:34 -06:00 |
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09bea938c5
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fix copy-n-paste error
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2024-06-10 14:26:32 -04:00 |
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d61c94c0f3
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move group2ndx and ndx2group to new EXTRA-COMMAND package. update docs.
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2024-06-10 14:14:36 -04:00 |
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567ba1f437
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improve R value for SI units
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2024-06-10 19:37:35 +02:00 |
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77c04d3827
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cosmetic changes
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2024-06-10 09:15:14 -04:00 |
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12b26eb0a5
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Merge branch 'lammps:develop' into fix-plumed-cmake
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2024-06-10 13:17:02 +01:00 |
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fa8f73689e
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add /omp aliases to hybrid pair styles for consistency and added tests
without the aliases, the introspection check lead to skipping suitable tests
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2024-06-10 07:33:17 -04:00 |
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2a7f0fb863
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update intel pair list support for molskip flag
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2024-06-10 07:16:24 -04:00 |
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5f85112102
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fix hybrid sub-style detection for OPENMP package
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2024-06-10 07:16:02 -04:00 |
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1ec24db123
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remove redundant and problem causing NP_INTRA flag
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2024-06-10 06:46:22 -04:00 |
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e0c2009525
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update conditions, comments, better eflag handle
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2024-06-10 11:33:58 +02:00 |
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325350dce4
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small tweaks
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2024-06-09 12:03:40 -04:00 |
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f442cb4f65
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add unit tests for pair style hybrid/molecular
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2024-06-09 11:44:35 -04:00 |
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1f0cd8be2a
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fix neighbor list request bug
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2024-06-09 11:40:34 -04:00 |
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5fb1776fa1
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add implementation of pair style hybrid/molecular
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2024-06-09 10:31:37 -04:00 |
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117786aa7b
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support molskip for r-RESPA neighbor lists
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2024-06-09 10:31:16 -04:00 |
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3f901f2d8e
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reset manybody_flag if threebody terms are turned on or off in sw pair style
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2024-06-09 07:03:31 -04:00 |
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91b9308d4f
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initial version of pair style hybrid/molecular
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2024-06-09 07:02:18 -04:00 |
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69a31b7da7
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dependent python packages have caught up with changes in sphinx 7.3.7
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2024-06-09 04:12:51 -04:00 |
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5be5a53801
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correct documentation for added bond hybrid/kk
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2024-06-09 04:10:52 -04:00 |
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43ce6b018a
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update Plumed support for version 2.8.4 and 2.9.1
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2024-06-09 01:30:35 -04:00 |
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ca8eb4fb68
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update angle spica test
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2024-06-08 21:57:24 -04:00 |
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42b4ff4cc5
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revert to develop test_angle_style, kokkos_omp test is in kokkos-unit-testing branch
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2024-06-08 21:31:31 -04:00 |
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85c345cf2d
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duplicate calc of r
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2024-06-07 16:51:32 +02:00 |
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f5b2eb3a80
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Update lal_dpd_charged.cu
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2024-06-07 15:16:54 +02:00 |
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aadeb1149d
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double host write, wrong dpd cond
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2024-06-07 15:14:05 +02:00 |
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575047c278
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Update fep.py
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2024-06-07 14:40:21 +02:00 |
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afc8c752fd
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wrong kernel params
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2024-06-07 11:31:33 +02:00 |
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14f0a14c82
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Merge branch 'dpd_charged' of https://github.com/Eddy-Barraud/lammps-custom into dpd_charged
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2024-06-07 09:05:13 +02:00 |
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001063250e
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allocate extra_fields
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2024-06-07 09:05:11 +02:00 |
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203194c7fb
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Merge branch 'lammps:develop' into spica-kk
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2024-06-06 14:13:32 -04:00 |
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91c718c467
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Update Install.sh
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2024-06-06 12:47:11 -04:00 |
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fd373957cc
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Merge branch 'lammps:develop' into dpd_charged
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2024-06-06 18:37:40 +02:00 |
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7cb73ca1a1
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maybe wrong scale
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2024-06-06 11:23:38 +02:00 |
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