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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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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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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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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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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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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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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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