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ae7ba30545
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Small changes to get MD working
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2022-09-01 11:16:28 -06:00 |
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a17e3e2350
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Add init parameters to Unified LJ example
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2022-09-01 02:43:16 -06:00 |
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44f97c916e
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Change ghostneigh pairstyle to toggle
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2022-09-01 02:42:35 -06:00 |
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7867c5b3d3
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Remove pickle file
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2022-09-01 02:42:06 -06:00 |
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fa6a5068e7
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edit README for now
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2022-08-31 16:55:28 -06:00 |
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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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14a5f757c5
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update ttm log files
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2022-08-30 16:07:22 -06:00 |
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f2b6027b02
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disable certain options in fix ttm/grid for distributed grids
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2022-08-30 16:00:13 -06:00 |
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8a06ba415b
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update MDI version for CMake
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2022-08-30 15:33:53 -06:00 |
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8fafd4d8fb
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Restarting additional BPM settings, adding virial contributions from tangential bonds
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2022-08-30 13:25:36 -06:00 |
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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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0388913241
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Automatic detection for electrode etypes
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2022-08-29 13:11:30 +02:00 |
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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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de3730d5f3
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delete log files for now
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2022-08-19 13:18:07 -06:00 |
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7104d1bfca
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Change hippynn examples to load from .pt files
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2022-08-16 02:56:53 -06:00 |
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0ba0a382c3
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Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
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2022-08-16 02:36:23 -06:00 |
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7a76a6ee36
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Implement python-side unified support, add example
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2022-08-16 02:35:31 -06:00 |
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06285556c9
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Move unified L-J initialization to definition
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2022-08-16 02:34:15 -06:00 |
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af5eacfe8c
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-10 21:58:37 -06:00 |
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208caacb89
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Merge pull request #3390 from hammondkd/fortran2_updates
Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to …
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2022-08-10 20:49:17 -04:00 |
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9fdc96e0dd
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add QE dir
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2022-08-10 15:48:53 -06:00 |
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15261aaa71
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Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to mpifort in README for files in examples/COUPLE/fortran2
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2022-08-10 11:11:27 -05:00 |
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3f54d8eca5
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more info on how to build LATTE
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2022-08-09 16:42:56 -06:00 |
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3a4a0078cd
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whitespace
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2022-08-09 16:51:48 -04:00 |
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6eb51a68d9
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move dump command after reset_timestep to avoid crash
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2022-08-09 16:51:48 -04:00 |
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83a91a4fab
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more debug tests with LATTE
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2022-08-05 16:53:13 -06:00 |
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daa5a1837e
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retesting of LAMMPS + LATTE
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2022-08-05 16:35:49 -06:00 |
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691004509a
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standarize use of static methods with MDI, also plugin args
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2022-08-05 16:05:36 -06:00 |
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f7b19a3d47
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-01 01:12:14 -06:00 |
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6ff91ec020
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add more build info
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2022-07-27 13:28:45 -06:00 |
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5904fa954e
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new examples/QM/LATTE dir with examples
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2022-07-27 13:17:18 -06:00 |
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925196a24f
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virial adjustments for MDI stress
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2022-07-27 09:38:23 -06:00 |
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c986dd9b97
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correct make command line example
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2022-07-27 05:25:36 -04:00 |
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822fae05a2
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more edits
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2022-07-22 17:47:46 -06:00 |
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fc596c03ec
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more docs, less debug
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2022-07-22 14:22:34 -06:00 |
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1a1426eb2e
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Fixed conflicts
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2022-07-21 18:59:00 -06:00 |
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c583a17aa2
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uodate POD
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2022-07-22 06:45:59 +07:00 |
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b7a491089c
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Algorithm as input keyword
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2022-07-21 11:23:13 +02:00 |
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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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a393569083
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Merge pull request #3343 from yskmiyazaki/style-sdk-update
Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
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2022-07-15 14:54:41 -04:00 |
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597e3b7729
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use array output for fix electrode instead of fix_modify
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2022-07-15 10:28:35 +02:00 |
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f966b53bd2
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Merge branch 'lammps:develop' into mliappy_unified
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2022-07-14 02:11:45 -06:00 |
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4a747fa40c
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Merge branch 'develop' into amoeba
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2022-07-13 03:14:39 -04:00 |
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c817a495e7
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tweak README files
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2022-07-11 09:44:23 -06:00 |
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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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5bca3fd0b0
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Remove an output file
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2022-07-07 17:00:52 -06:00 |
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f4ece2e828
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change length of ubi run
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2022-07-07 15:02:48 -06:00 |
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b2b0704648
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new log files
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2022-07-07 15:01:55 -06:00 |
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a79e9bc204
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clean up log files
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2022-07-07 14:53:45 -06:00 |
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