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f6c8bd1178
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Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file
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2024-04-15 10:51:39 -04:00 |
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887ce4948a
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Removed old pot files
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2024-04-02 13:16:38 -04:00 |
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3734252ed8
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Replaced the A_A.uf3 and A_A_A.uf3 with uf3 lammps pot files for Nb
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2024-04-02 13:15:05 -04:00 |
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a6e5c8b981
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update more files and docs for .uf3 potential file extension
also remove redundant files
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2024-03-28 17:32:07 -04:00 |
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a720d0dc67
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Added ml-uf3 potential files
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2024-03-25 12:10:31 -04:00 |
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2c9dfa3ea7
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update MS-MEAM examples
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2024-03-01 18:54:35 -05:00 |
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d6d9a91126
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add rebomos potential with examples and unit test
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2024-02-22 09:13:21 -05:00 |
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0515f07172
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whitespace
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2023-12-23 03:00:11 -05:00 |
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d080a1c218
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Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes
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2023-12-23 02:46:55 -05:00 |
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f147df8b44
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add full list of atom pairs
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2023-12-23 08:29:15 +08:00 |
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4ea40ed2fd
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Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes
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2023-12-22 14:45:43 -05:00 |
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aa221e2f2b
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add new potential file for aip/water/2dm
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2023-12-21 10:28:53 +08:00 |
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20183ac9cc
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update potential file for ilp/tmd
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2023-12-18 16:56:24 +08:00 |
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5543912a12
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add missing potential file
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2023-12-12 23:58:43 -05:00 |
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14f8d99894
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update ReaxFF force field info and remove references to reax and reax/c pair styles
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2023-10-30 23:21:46 -04:00 |
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2cea819e7f
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cosmetic
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2023-06-18 07:24:42 -04:00 |
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73693ca25b
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Merge pull request #3787 from oywg11/ilp-water-graphene
Registry-Dependent Potential for Interfaces of Water with Graphene
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2023-06-07 11:48:43 -04:00 |
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a40b87b05c
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rename potential files
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2023-06-03 22:46:33 +08:00 |
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2a799d45a9
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Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
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2023-05-30 15:10:58 -04:00 |
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2855f18d02
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Delete C_Willman_PRB2022.quadratic.snapparam
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2023-05-23 12:58:34 -04:00 |
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c95dcd7582
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Delete C_Willman_PRB2022.quadratic.snapcoeff
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2023-05-23 12:58:19 -04:00 |
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0510ce7372
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Carbon SNAP potential and example added
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2023-05-23 12:29:25 -04:00 |
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3822e6ff0f
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add potential file that parameterized against with DMC reference data
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2023-05-21 10:29:24 +08:00 |
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af04ecc532
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add potential file
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2023-05-18 21:59:07 +08:00 |
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bf32d219d8
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fix typo
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2023-04-20 08:50:48 -04:00 |
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115c9ee3af
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Add files via upload
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2023-03-21 23:14:18 -04:00 |
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bd9ea586a7
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Delete C_Willman_PRB2022.quadratic.snapcoeff
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2023-03-21 23:13:49 -04:00 |
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6fc17bfa17
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Add files via upload
Coefficient and parameter files for carbon SNAP potential as described in Phys. Rev. B 106, L180101 (2022)
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2023-03-21 22:50:17 -04:00 |
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d88a4a768d
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Style changes
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2023-01-25 14:52:02 -07:00 |
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56cb967991
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enforce consisten eigenvector signs for ML-POD parameter coefficients
This also updates the bundled coeffs file and reference outputs.
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2023-01-05 22:43:53 -05:00 |
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91325d49c5
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update examples and log files for pair style meam/spline
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2022-12-18 11:32:37 -05:00 |
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1cd7011b66
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fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
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2022-12-17 23:02:07 -05:00 |
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7ec27b4c09
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update logs and unit test
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2022-12-01 23:18:41 -05:00 |
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e79ae87957
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Stabilize the linear solve and update Ta examples
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2022-12-01 22:38:09 -05:00 |
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82375f75e4
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Update reference log files
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2022-12-01 15:53:26 -05:00 |
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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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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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bf07ccba77
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Update documentation
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2022-12-01 00:11:21 -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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a52769f783
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update README for potentials
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2022-11-30 19:35:01 -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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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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38f659f80e
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add metadata tags to potential file for mlpod
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2022-11-28 15:05:20 -05:00 |
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b2cbfee47e
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add unit test for ML-POD package pair style mlpod
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2022-11-28 01:10:46 -05:00 |
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ade6d84bdd
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Revert snap examples
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2022-09-16 17:20:24 -06:00 |
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ec5f5ff057
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Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
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2022-09-16 14:26:27 -04:00 |
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750b6f5193
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update pod
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2022-09-16 10:51:08 -04:00 |
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9e0e0ce310
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add support for Bi to MEAM and sc lattices. taken from unfinished PR #3261
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2022-08-18 22:50:03 -04:00 |
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9d500280c9
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more tweaks for extep potential file
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2022-03-22 22:21:23 -04:00 |
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8ef9eae60a
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update potential file parser in pair style extep
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2022-03-22 21:43:26 -04:00 |
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