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4ca5441cf1
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Updated documentation
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2022-02-19 19:25:02 -07:00 |
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61377f41ad
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Replaced Si.sw with a simlink to potentials dir
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2022-02-19 18:01:37 -07:00 |
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f1f2cebf98
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Rearranged the directory tree for ELASTIC_T and BORN_MATRIX
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2022-02-19 17:59:27 -07:00 |
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c8ae3c45ac
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Removed cij_nvt directory and updated RADME
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2022-02-19 17:09:39 -07:00 |
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335fa2e742
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Addd born/matrix numdiff to example
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2022-02-19 17:07:21 -07:00 |
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642b1e25f6
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Updating to develop
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2022-02-18 13:58:38 -07:00 |
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8b627f92f0
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address spelling and achor issues, and integrate into style overview tables
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2022-02-16 08:10:29 -05:00 |
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e541f006eb
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replace copies of files with symbolic links
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2022-02-16 06:34:31 -05:00 |
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563f98b898
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Some changes in examples directory, nothing important for now
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2022-02-12 12:38:58 +01:00 |
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922b240678
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Interlayer Potential for TMDs and Metal Surfaces
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2022-02-12 06:05:11 +02:00 |
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4f36dad942
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Removed the bogus loop in numdiff and manually se the factors in numdiff.
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2022-02-10 11:51:03 +01:00 |
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efa5db4c58
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ELECTRODE package
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2022-02-10 11:33:38 +01:00 |
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4d6fcb3a8b
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Merge branch 'develop' of https://github.com/lammps/lammps into Elastic_stress before comiting to pull request
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2022-02-08 16:46:23 +01:00 |
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9ed13157eb
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Added examples/cij_nvt/in.lj* changes to make Git happy.
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2022-02-08 16:42:33 +01:00 |
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9833e5bc66
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Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
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2022-02-08 16:40:52 +01:00 |
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ac7db5041f
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add example for bondlist option validation
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2022-02-06 16:14:30 -05:00 |
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4de02c7f2f
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Tweaked input script
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2022-02-04 16:28:29 -07:00 |
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652ff43f64
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Got a good match with some Born elements with P != 0
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2022-02-03 21:58:25 -07:00 |
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ea0b4f0f33
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Got a good match with some Born elements with P != 0
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2022-02-03 18:16:21 -07:00 |
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7cd9975e29
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Fixed one obvious error in numdiff version, matching analytic quite well for P~=0, need to fix addon term
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2022-02-03 17:44:47 -07:00 |
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172f88a0d5
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Merge pull request #3104 from ohenrich/cg-dna
CG-DNA unit test and performance enhancement
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2022-02-01 18:30:13 -05:00 |
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b7c8ab639c
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Dummy change
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2022-01-30 16:44:35 -07:00 |
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cc9c578006
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Got all the pieces in, now just need to get the right answer
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2022-01-30 15:52:16 -07:00 |
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0f85809acf
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Created branch on athomps/lammps repo
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2022-01-30 12:37:33 -07:00 |
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fbecf0051e
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Merge remote-tracking branch 'upstream/develop' into numdiff-stress
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2022-01-28 18:36:27 -07:00 |
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a9481733a0
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Finished debugging, testing, documenting
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2022-01-28 18:34:30 -07:00 |
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41c1c64be9
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Merged with deveop branch
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2022-01-28 20:27:38 +00:00 |
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d6a6f64576
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Merge pull request #3090 from rbberger/modernize_use_override
Modernize to C++11: use override
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2022-01-28 14:10:45 -05:00 |
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415476983d
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Merge branch 'develop' into cg-dna
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2022-01-26 19:31:48 +00:00 |
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ef2969dfbf
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use override keyword in plugin sources
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2022-01-22 10:30:58 -05:00 |
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3e3cd4c94d
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Added correct units for pressure, still getting wrong answer
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2022-01-21 19:46:54 -07:00 |
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3286fcb13a
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Added correct units for pressure, still getting wrong answer
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2022-01-21 19:29:23 -07:00 |
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c16caea13b
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Fixed bounds error
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2022-01-21 19:17:12 -07:00 |
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384b715d8c
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First pass at fix numdiff/stress
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2022-01-21 18:53:06 -07:00 |
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e22f62f6db
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add some metadata for fix gle matrix files
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2022-01-18 19:55:30 -05:00 |
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ef13455d6b
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add some metadata tags
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2022-01-18 16:48:07 -05:00 |
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19abc5d329
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Merge branch 'develop' into BPM
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2022-01-12 10:52:11 -07:00 |
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1f81e2afad
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Added duplication of stdout into logfile
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2022-01-07 13:45:54 +00:00 |
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82b7b2f3ea
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Simplified access of force errors
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2022-01-04 14:02:29 -07:00 |
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499bae77bd
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Tweak
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2021-12-30 12:02:53 -07:00 |
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0e82877302
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Tweak
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2021-12-30 11:51:16 -07:00 |
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ad307fb784
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Added script for RMSE on numerical forces
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2021-12-30 11:43:32 -07:00 |
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4a7f726395
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Minor tweak
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2021-12-23 17:40:59 -07:00 |
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57aedc500e
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Added a numerical force test, not automated
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2021-12-23 17:40:29 -07:00 |
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6de9c09730
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Tweaked econs.py
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2021-12-23 16:35:30 -07:00 |
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19d469222a
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Added test for energy conservation
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2021-12-23 16:28:25 -07:00 |
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addb8948f9
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Able to run dynamics smoothly, does not conserve energy, but maybe that is a feature
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2021-12-23 15:01:41 -07:00 |
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6c85c7f7da
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tweak input test script
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2021-12-20 11:50:11 -07:00 |
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7bfc2f2b8f
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angle amoeba with cross-term
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2021-12-16 08:38:23 -07:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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