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be98b5a168
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Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
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2022-09-26 20:33:17 -04:00 |
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1dc3c8fc26
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remove hippynn examples
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2022-09-26 19:56:00 -04:00 |
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30ddb2d4b4
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Merge branch 'clean-master2' of github.com:julient31/lammps into llg-correction
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2022-09-26 07:53:09 +02:00 |
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e24b4bec01
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Adding a new test problem for large damping in the LL equation.
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2022-09-26 07:49:51 +02:00 |
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0ed0d757ec
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refactor unified LJ example input to embed the python code into the input
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2022-09-24 21:08:43 -04:00 |
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46820a90c5
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modernize and improve error message handling
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2022-09-24 04:12:54 -04:00 |
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f1756eeeee
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update unified LJ Ar example to include creating the pickle in the input
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2022-09-24 03:33:19 -04:00 |
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a3326841ad
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Add MLIAP NumPy Ta06A example
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2022-09-23 17:01:59 -06:00 |
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9eee1bbb5f
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Fix MLIAP Unified LJ example logs
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2022-09-23 16:04:15 -06:00 |
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43aabc7985
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Update comments and documentation
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2022-09-22 18:29:45 -06:00 |
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b4bc780c76
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-22 02:14:54 -06:00 |
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43998570d1
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Remove optional toggle from pair style commands
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2022-09-16 14:10:58 -06:00 |
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1655aba5f3
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Add masses back and change pickle paths
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2022-09-16 14:08:19 -06:00 |
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35c4b791f8
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Add MLIAP Unified LJ example logs
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2022-09-16 02:53:42 -06:00 |
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211d5c468e
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fixing merge conflicts
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2022-09-15 14:49:21 -06:00 |
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e89899955b
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-15 03:01:03 -06:00 |
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f3fa246179
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update LATTE package examples
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2022-09-13 11:39:16 -04:00 |
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44b8eee180
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updated README file from @sjplimp
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2022-09-12 16:19:34 -04:00 |
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3d7a31a59f
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Merge branch 'lammps:develop' into mliappy_unified
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2022-09-09 14:03:43 -06:00 |
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44a137b85c
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Merge pull request #3366 from lammps/mdi-tweak
MDI support for LAMMPS + LATTE (tight-binding code)
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2022-09-09 15:59:04 -04:00 |
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ffb8b8ba97
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Merge branch 'develop' into mdi-tweak
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2022-09-09 00:03:39 -04:00 |
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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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0c7887f4db
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add check for triclinic box compatibility
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2022-09-08 13:06:09 -06:00 |
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d9785af63f
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archive example results
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2022-09-08 11:24:28 -06:00 |
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4938bc6c70
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change LATTE howto README
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2022-09-07 14:28:16 -06:00 |
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1d0db98403
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Fixing merge conflicts
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2022-09-03 12:35:32 -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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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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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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