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c495fdfdf3
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step version strings for next patch release
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2021-07-01 20:17:07 -04:00 |
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a370e9e329
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DPD basic styles have GPU package versions
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2021-07-01 00:58:10 -04:00 |
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58196d57f1
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New package DPD-BASIC with pair styles dpd, dpd/tstat, dpd/ext, dpd/ext/tstat
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2021-07-01 00:51:55 -04:00 |
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88c8d1a3c6
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rename "minimal" preset to "basic"
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2021-06-30 20:39:17 -04:00 |
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b1d16508fe
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small tweak to recover first initialization settings for consistent output
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2021-06-30 17:40:42 -04:00 |
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2ca87ccd3f
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handle package dependency issues
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2021-06-30 15:09:58 -04:00 |
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63da5c4ba1
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fix typo
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2021-06-30 15:08:24 -04:00 |
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11328cbed2
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update package variables and implement minimal/most selection of packages
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2021-06-30 14:45:26 -04:00 |
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d7a24dee91
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Add warning
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2021-06-30 12:08:33 -06:00 |
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4928bd8b3d
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Merge branch 'master' of github.com:lammps/lammps into kk_finalize
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2021-06-30 10:18:12 -06:00 |
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9d208c9ebd
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rename some examples folders
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2021-06-29 20:25:18 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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2d4bb8f38c
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rename USER-MESODPD and USER-SDPD to DPD-MESO and DPD-SMOOTH
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2021-06-29 19:45:38 -04:00 |
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8e185a1a12
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rename USER-DPD to DPD-REACT
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2021-06-29 19:41:23 -04:00 |
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6ceedb62be
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rename USER-REAXC to REAXFF
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2021-06-29 19:37:55 -04:00 |
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1dc25b0e10
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rename USER-OMP to OPENMP
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2021-06-29 17:48:22 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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8bf6805e1d
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rename USER-LB to LATBOLTZ
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2021-06-29 17:07:14 -04:00 |
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dc3efd17d2
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rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias)
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2021-06-29 16:59:05 -04:00 |
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995195606e
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rename USER-RANN to ML-RANN
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2021-06-29 16:32:06 -04:00 |
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c582d5b5ce
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update path to examples in README files
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2021-06-29 15:58:08 -04:00 |
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d52cd88492
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rename USER-QUIP to ML-QUIP
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2021-06-29 15:55:41 -04:00 |
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fd24820603
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rename USER-PACE to ML-PACE
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2021-06-29 15:45:50 -04:00 |
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031e537d3f
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rename USER-HDNNP to ML-HDNNP
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2021-06-29 15:38:45 -04:00 |
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efaec31a84
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rename USER-CGDNA and USER-CGSDK to CG-DNA and CG-SDK
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2021-06-29 15:28:27 -04:00 |
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aeeb79b188
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correcting small bug in fix nve/spin
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2021-06-29 12:31:50 -06:00 |
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e482502691
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rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
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2021-06-29 11:06:59 -04:00 |
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553a06e823
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remove bogus file
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2021-06-29 10:44:40 -04:00 |
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eda2cd965e
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rename MLIAP package to ML-IAP
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2021-06-29 10:44:32 -04:00 |
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a8be4ca4b8
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cleaner implementation
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2021-06-29 11:31:49 +02:00 |
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49e8fead3a
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revert
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2021-06-29 10:51:10 +02:00 |
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84d94d9da0
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Merge branch 'master' of github.com:tomswinburne/lammps
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2021-06-29 10:48:39 +02:00 |
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5e3fe19c9f
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revert
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2021-06-29 10:48:19 +02:00 |
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130a925f8f
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Merge branch 'lammps:master' into master
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2021-06-29 10:43:23 +02:00 |
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9a4735c6ef
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Temporarily rename variable to avoid name collision until #2708 is merged
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2021-06-28 11:11:45 -06:00 |
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39b99afb56
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Remove error description in header file
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2021-06-28 09:34:08 -06:00 |
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91e0614cef
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Remove unnecessary virtual keyword
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2021-06-28 08:51:28 -06:00 |
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dd822848b4
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add doi to citations
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2021-06-28 10:47:28 -04:00 |
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4d6bef3e04
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modernize using utility functions
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2021-06-28 10:43:35 -04:00 |
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a4c2bc13cf
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Add atom_map hash option for Kokkos package
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2021-06-28 08:38:31 -06:00 |
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4a21a0e727
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make handling of 2theta values consistent including using the default
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2021-06-28 10:17:48 -04:00 |
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9a740a4a60
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add lammps_kokos_finalize() support to various LAMMPS wrappers and document
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2021-06-27 17:07:42 -04:00 |
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2ef47fce69
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add missing initializer for KokkosLMP::is_finalized
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2021-06-27 16:08:22 -04:00 |
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8ec3d90f5c
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simplify
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2021-06-27 15:41:59 -04:00 |
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ef54c7290e
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must pass pointer to Error class as argument since static functions don't have access to "this"
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2021-06-27 15:40:38 -04:00 |
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54351bb3d8
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consolidate initialization, reformat
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2021-06-27 15:18:50 -04:00 |
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5d9b5261fb
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address possible 32-bit integer overflow issues reported by static code analysis
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2021-06-27 15:04:01 -04:00 |
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e8646f6aaf
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fix very minor memory leak issues reported by static code analysis
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2021-06-27 15:03:12 -04:00 |
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7b87b5c80b
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snap scaling
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2021-06-27 15:46:14 +02:00 |
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a74a718b6f
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Add additional error check
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2021-06-25 10:47:55 -06:00 |
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