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e4027ba98a
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update example input files
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2022-02-20 06:35:35 -05:00 |
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7d79a7822b
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Merge branch 'develop' into Elastic_stress
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2022-02-20 05:28:42 -05:00 |
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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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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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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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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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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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3748ddb1ae
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Merge branch 'lammps:develop' into cg-dna
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2021-12-15 09:02:57 +00:00 |
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33aea05080
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adjust example for changes in when reset_timestep may be used
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2021-12-12 10:01:52 -05:00 |
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abd3df0c5a
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Merge pull request #3040 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2021-12-10 15:51:13 -05:00 |
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6140503158
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update local/density examples to follow conventions more closely
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2021-12-10 08:50:58 -05:00 |
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3fc0ea3e80
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correct names of the pack/unpack routines for forward communication
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2021-12-09 18:30:54 -05:00 |
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a975d0506a
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update examples for pair style local/density
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2021-12-09 18:21:32 -05:00 |
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3d3b153b35
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add proper symlink
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2021-12-06 13:45:04 -05:00 |
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e36029293a
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update documentation and examples
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2021-12-04 17:38:29 +02:00 |
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1dd4a67771
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add keyword for userdefined maxdelcs
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2021-12-03 17:32:08 +02:00 |
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7651be3e02
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add force style test
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2021-12-02 12:20:33 -05:00 |
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ecd51ba4fe
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remove obsolete/redundant files
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2021-12-02 12:20:10 -05:00 |
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30d3b2c209
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merge rst files and add omp style
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2021-12-02 15:46:00 +02:00 |
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3bc36070a9
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fix the invoking issue
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2021-12-01 04:56:46 +02:00 |
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8556b71949
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derived class of sw
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2021-11-30 10:14:20 +02:00 |
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