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2738f18889
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Add optional precision to round the coefficients to ensure consistency across platforms
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2022-12-01 13:53:42 -05:00 |
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196f16325c
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Update fitpod
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2022-12-01 09:27:16 -05:00 |
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db8b4af924
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Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
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2022-12-01 09:18:18 -05:00 |
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929f23095c
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Update fitpod to let proc 0 handle the linear system and broadcast the solution to other processors
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2022-12-01 09:17:41 -05:00 |
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3792140734
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prettify and simplify output table formatting using fmt::format()
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2022-12-01 06:38:20 -05:00 |
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a346d7c6ca
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truncate coefficient output to 8 digits precision that are reproducible
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2022-12-01 01:12:26 -05:00 |
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61c4953119
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update log files
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2022-12-01 00:55:29 -05:00 |
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deb4684d26
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Update README
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2022-12-01 00:14:11 -05:00 |
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bf07ccba77
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Update documentation
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2022-12-01 00:11:21 -05:00 |
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fd13fe1e9a
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Add basename feature to output files and removed existing files
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2022-11-30 22:34:42 -05:00 |
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b7034e0380
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update log files with updated coeff data
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2022-11-30 21:27:01 -05:00 |
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3333bdd5b9
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update data without excess precision
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2022-11-30 21:22:08 -05:00 |
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26ecd2a9b0
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update ML-POD example and include log files
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2022-11-30 19:26:31 -05:00 |
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0997842bf7
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add back symlinks
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2022-11-30 19:23:09 -05:00 |
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13d1ce38d2
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remove copies
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2022-11-30 19:22:59 -05:00 |
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6966a0726b
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remove redundant files and recreate logs
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2022-11-30 19:17:40 -05:00 |
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e5b1b29912
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Merge branch 'develop' into pod-updates
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2022-11-30 13:25:32 -05:00 |
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362739a337
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Move examples to lammps/examples/PACKAGES/pod and rename source files
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2022-11-29 20:06:04 -05:00 |
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0f05f8650b
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Merge branch 'fix_sph_example' of github.com:timteichmann/lammps into collected-small-changes
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2022-11-23 09:29:54 -05:00 |
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3a49b69dee
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Fix SPH shock tube 2d example input deck
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2022-11-23 15:14:12 +01:00 |
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1464b55f81
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add symbolic links for data file for FEP examples
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2022-11-15 17:07:02 -05:00 |
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bd5ea1b896
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add MS-MPI support to ML-PACE plugin and demo plugins
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2022-11-04 23:32:40 -04:00 |
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3c4b0a0c04
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expand homepage checker tool to check a few more folders and apply updates
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2022-10-24 10:58:39 -04:00 |
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a38054cf32
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change area_per_patch to area/patch
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2022-10-10 16:03:09 -05:00 |
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ba45678528
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DIELECTRIC package doc and example updates
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2022-10-10 11:04:04 -05:00 |
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b3fa2b7c4f
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update of DIELECTRIC package documentation and examples
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2022-10-10 11:03:52 -05:00 |
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d434031200
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Merge branch 'develop' into dielectric-force-tests
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2022-09-08 16:21:27 -04:00 |
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2bded3da5e
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repeatable example
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2022-08-31 12:42:47 +01:00 |
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e6088e73d7
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make runs more reproducible and apply LAMMPS conventions
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2022-08-30 14:28:17 -04:00 |
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869980762e
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updated examples
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2022-08-29 13:46:41 +01:00 |
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69c751df7b
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small tweak to make auto detecting atom style work in TopoTools
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2022-08-26 05:25:02 -04:00 |
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f478ca3b4d
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Merge pull request #3337 from vpalkar/pair-srp-react
Adding pair style srp/react
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2022-07-15 18:59:49 -04:00 |
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c71e1cd470
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changed lammps inputs in examples for SPICA
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2022-07-08 17:16:15 +09:00 |
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b7457fe834
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Initial commit for pair style srp-react files
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2022-07-06 10:55:14 -04:00 |
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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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