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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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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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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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6100e1fafb
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code tweaks and update of examples
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2022-07-07 14:33:19 -06:00 |
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9975eecd2a
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Fix merge conflicts
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2022-07-07 09:11:28 -06:00 |
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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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67e29fc766
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add metadata tags to the .key files too.
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2022-07-05 11:20:15 -04:00 |
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89e0989522
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add UNITS: and DATA: metadata tags to force field files
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2022-07-05 07:11:09 -04:00 |
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f58d413fbd
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Update test examples and script to be more in line with other LAMMPS examples
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2022-07-05 06:59:31 -04:00 |
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e4c798674f
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Merge branch 'develop' into amoeba-ak
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2022-07-02 22:02:07 -04:00 |
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e98af88242
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Clean up unnecessary code.
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2022-07-01 20:56:11 -06:00 |
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146b00c395
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Merge pull request #3307 from lammps/fix-mdi-aimd-enhance
MDI package enhancements
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2022-07-01 20:48:40 -04:00 |
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dc1b7ba0a4
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Parallelization and ij pair collapse.
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2022-07-01 15:37:00 -06:00 |
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d385a9be9d
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finished debug of induce iterations
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2022-07-01 13:13:57 -06:00 |
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e34e9aca48
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improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib
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2022-06-30 15:45:52 -04:00 |
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025d465ab7
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more debugging on dipole induce
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2022-06-30 11:44:31 -06:00 |
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d1d51636a7
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fix typo
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2022-06-30 11:19:38 -06:00 |
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8f524cde33
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Merge branch 'fix-mdi-aimd-enhance' of github.com:lammps/lammps into fix-mdi-aimd-enhance
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2022-06-30 11:17:19 -06:00 |
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aebf53679e
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add Python/MDI info the examples/mdi/README
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2022-06-30 11:17:13 -06:00 |
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7317c5de38
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Merge branch 'develop' into collected-small-fixes
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2022-06-29 05:13:24 -04:00 |
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6549ba16bf
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debugging of dipole iterations
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2022-06-28 13:35:49 -06:00 |
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141d09ab9b
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Merge branch 'develop' into fix-mdi-aimd-enhance
# Conflicts:
# doc/src/fix_mdi_aimd.rst
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2022-06-28 13:38:43 -04:00 |
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f65bc76326
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Merge pull request #3305 from athomps/compute-grid-new
Compute grid for ML-SNAP
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2022-06-28 09:00:38 -04:00 |
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2f1d320510
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Cleaned up baseline code, prior to parallelization
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2022-06-24 17:02:12 -06:00 |
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1817b12332
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Merge branch 'develop' into amoeba
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2022-06-24 17:01:46 -06:00 |
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7a5410a085
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support for >ELEMENTS MDI command
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2022-06-24 15:09:15 -06:00 |
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ad3387143a
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add crosscompiling with MPI support to plugins package
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2022-06-24 06:51:29 -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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14d472d691
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First 3 columns are reference forces and indices, instead of last 3 columns.
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2022-06-23 16:30:53 -06:00 |
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19dcd9c623
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Merge branch 'lammps:develop' into compute-snap
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2022-06-23 14:05:11 -04:00 |
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447c836629
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Reverted in.snap.compute
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2022-06-23 11:56:46 -06:00 |
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7c44eac0a6
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Added more to README and obtain MPI settings from lammps Python module
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2022-06-23 11:43:14 -06:00 |
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