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6273e593a3
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add "package" target to support building a windows installer with NSIS
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2022-06-24 01:20:33 -04:00 |
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3af9546b94
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provide README files with pointers to the developer info for plugins
also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
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2022-06-04 11:49:33 -04:00 |
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a232bd3302
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refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
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2022-06-04 10:59:25 -04:00 |
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31f7798720
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Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
ML_PACE package hybrid support and small updates
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2022-06-02 19:27:53 -04:00 |
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9f021ba490
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whitespace
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2022-06-01 21:54:33 -04:00 |
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8a055fdcfa
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merge with third manybody table example and provide updated log files
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2022-06-01 15:04:07 -04:00 |
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8e9071b01f
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move and update threebody/table examples
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2022-06-01 14:22:53 -04:00 |
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95a979c657
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examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table
including all input and documentation files
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2022-06-01 16:34:10 +02:00 |
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e8d9bf0507
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examples/PACKAGES: renamed pair_3b_table to pair_threebody_table
including all input and documentation files
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2022-06-01 16:30:37 +02:00 |
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e890e5718e
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examples/PACKAGES/pair_3b_table: added example for new pair style 3b/table
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2022-05-26 14:45:22 +02:00 |
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b8dfb23ede
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examples/PACKAGES/pair_sw_3b_table/README: corrections in the text
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2022-05-26 14:32:12 +02:00 |
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18c9960db0
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examples/pair_sw_3b_table/README: minor correction
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2022-05-26 14:25:24 +02:00 |
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770454cb8b
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examples/PACKAGES/pair_sw_3b_table: added example for new pair style sw/3b/table
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2022-05-26 14:00:06 +02:00 |
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d7bad09d35
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Add Kokkos version of ML-PACE
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2022-05-12 15:25:07 -06:00 |
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47f62838db
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Merge branch 'develop' into electrode
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2022-04-29 14:37:48 -04:00 |
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2d45e3340f
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move sources and examples for smatb styles to SMTBQ package folders
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2022-04-27 15:14:02 -04:00 |
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192b22a6ce
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Set rng init for electrode/thermo
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2022-04-26 16:03:45 +02:00 |
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7aaa71d22e
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Merge remote-tracking branch 'lammps/develop' into electrode
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2022-04-26 10:29:39 +02:00 |
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66b8ab9c6e
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Revamped examples
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2022-04-26 09:42:45 +02:00 |
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616349c27b
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Merge branch 'develop' into dielectric-updates
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2022-04-12 16:33:02 -05:00 |
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2a595713f3
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Updated doc page of the set command for the local dielectric constant,
which could be used as a measure of polarizability in the future
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2022-04-11 15:01:19 -05:00 |
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b666f7324c
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Updated the example input script with the set command for per-atom dielectric constant
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2022-04-11 14:44:02 -05:00 |
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19b42bc726
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Merge branch 'develop' into electrode
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2022-04-09 06:31:22 -04:00 |
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d0d4bbf5ae
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Merge pull request #3196 from akohlmey/avoid-bigint-format-scanf
Refactor code to avoid XXXINT_FORMAT defines and xxscanf() function calls
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2022-04-08 21:24:57 -04:00 |
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fbc55937fe
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Merge pull request #3198 from bathmatt/pair-dpd
DPD-BASIC kokkosification
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2022-04-08 17:48:28 -04:00 |
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dff3bc5656
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Merge branch 'develop' into avoid-bigint-format-scanf
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2022-04-08 17:39:25 -04:00 |
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a7ccb16aa8
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Merge pull request #3192 from davidfir3/fep_ta
New feature compute fep/ta
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2022-04-08 16:27:12 -04:00 |
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f89a08985e
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update DPD-BASIC package examples
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2022-04-05 21:50:36 -04:00 |
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65be564cd6
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Review akohlmey
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2022-04-05 15:35:04 +00:00 |
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33b6466611
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add minimal fix tmd example
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2022-03-31 07:31:43 -04:00 |
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acd9c7950e
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update doc and example
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2022-03-31 12:25:10 +08:00 |
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9d500280c9
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more tweaks for extep potential file
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2022-03-22 22:21:23 -04:00 |
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8ef9eae60a
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update potential file parser in pair style extep
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2022-03-22 21:43:26 -04:00 |
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bc8998c997
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correct toycar input example
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2022-03-18 06:02:38 -04:00 |
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fb8074d294
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renormalize line endings. add .gitattributes to configure them explicitly
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2022-03-17 18:21:31 -04:00 |
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484b7e6d33
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must remove and respecify fix lb/fluid around reset_timestep command
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2022-03-12 16:16:15 -05:00 |
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9931323463
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attempt to transparently download the missing data file with curl
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2022-03-12 14:03:08 -05:00 |
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888db4b0ef
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update examples to standard lammps conventions
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2022-03-09 18:13:45 -05:00 |
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16449c3d11
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fix merge conflicts for new version of lb/fluid and minor updates from develop branch on virtual functions and removed fix styles
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2022-03-08 16:38:32 -05:00 |
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8d5a59c0fa
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Switched all command and class names from pressure to stress
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2022-03-07 11:27:37 -07:00 |
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e857b923bc
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Added representative output to log files
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2022-03-06 20:11:10 -07:00 |
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2f5f36cff8
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move examples to a more appropriate folder. add logfiles
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2022-03-06 11:03:57 -05:00 |
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8b627f92f0
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address spelling and achor issues, and integrate into style overview tables
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2022-02-16 08:10:29 -05:00 |
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e541f006eb
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replace copies of files with symbolic links
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2022-02-16 06:34:31 -05:00 |
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922b240678
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Interlayer Potential for TMDs and Metal Surfaces
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2022-02-12 06:05:11 +02:00 |
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415476983d
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Merge branch 'develop' into cg-dna
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2022-01-26 19:31:48 +00:00 |
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e22f62f6db
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add some metadata for fix gle matrix files
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2022-01-18 19:55:30 -05:00 |
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ef13455d6b
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add some metadata tags
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2022-01-18 16:48:07 -05:00 |
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1f81e2afad
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Added duplication of stdout into logfile
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2022-01-07 13:45:54 +00:00 |
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3748ddb1ae
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Merge branch 'lammps:develop' into cg-dna
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2021-12-15 09:02:57 +00:00 |
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