47f62838db
Merge branch 'develop' into electrode
2022-04-29 14:37:48 -04:00
2d45e3340f
move sources and examples for smatb styles to SMTBQ package folders
2022-04-27 15:14:02 -04:00
192b22a6ce
Set rng init for electrode/thermo
2022-04-26 16:03:45 +02:00
7aaa71d22e
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
66b8ab9c6e
Revamped examples
2022-04-26 09:42:45 +02:00
616349c27b
Merge branch 'develop' into dielectric-updates
2022-04-12 16:33:02 -05:00
2a595713f3
Updated doc page of the set command for the local dielectric constant,
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which could be used as a measure of polarizability in the future
2022-04-11 15:01:19 -05:00
b666f7324c
Updated the example input script with the set command for per-atom dielectric constant
2022-04-11 14:44:02 -05:00
19b42bc726
Merge branch 'develop' into electrode
2022-04-09 06:31:22 -04:00
d0d4bbf5ae
Merge pull request #3196 from akohlmey/avoid-bigint-format-scanf
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Refactor code to avoid XXXINT_FORMAT defines and xxscanf() function calls
2022-04-08 21:24:57 -04:00
fbc55937fe
Merge pull request #3198 from bathmatt/pair-dpd
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DPD-BASIC kokkosification
2022-04-08 17:48:28 -04:00
dff3bc5656
Merge branch 'develop' into avoid-bigint-format-scanf
2022-04-08 17:39:25 -04:00
a7ccb16aa8
Merge pull request #3192 from davidfir3/fep_ta
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New feature compute fep/ta
2022-04-08 16:27:12 -04:00
f89a08985e
update DPD-BASIC package examples
2022-04-05 21:50:36 -04:00
65be564cd6
Review akohlmey
2022-04-05 15:35:04 +00:00
33b6466611
add minimal fix tmd example
2022-03-31 07:31:43 -04:00
acd9c7950e
update doc and example
2022-03-31 12:25:10 +08:00
9d500280c9
more tweaks for extep potential file
2022-03-22 22:21:23 -04:00
8ef9eae60a
update potential file parser in pair style extep
2022-03-22 21:43:26 -04:00
bc8998c997
correct toycar input example
2022-03-18 06:02:38 -04:00
fb8074d294
renormalize line endings. add .gitattributes to configure them explicitly
2022-03-17 18:21:31 -04:00
484b7e6d33
must remove and respecify fix lb/fluid around reset_timestep command
2022-03-12 16:16:15 -05:00
9931323463
attempt to transparently download the missing data file with curl
2022-03-12 14:03:08 -05:00
888db4b0ef
update examples to standard lammps conventions
2022-03-09 18:13:45 -05:00
16449c3d11
fix merge conflicts for new version of lb/fluid and minor updates from develop branch on virtual functions and removed fix styles
2022-03-08 16:38:32 -05:00
8d5a59c0fa
Switched all command and class names from pressure to stress
2022-03-07 11:27:37 -07:00
e857b923bc
Added representative output to log files
2022-03-06 20:11:10 -07:00
2f5f36cff8
move examples to a more appropriate folder. add logfiles
2022-03-06 11:03:57 -05:00
8b627f92f0
address spelling and achor issues, and integrate into style overview tables
2022-02-16 08:10:29 -05:00
e541f006eb
replace copies of files with symbolic links
2022-02-16 06:34:31 -05:00
922b240678
Interlayer Potential for TMDs and Metal Surfaces
2022-02-12 06:05:11 +02:00
415476983d
Merge branch 'develop' into cg-dna
2022-01-26 19:31:48 +00:00
e22f62f6db
add some metadata for fix gle matrix files
2022-01-18 19:55:30 -05:00
ef13455d6b
add some metadata tags
2022-01-18 16:48:07 -05:00
1f81e2afad
Added duplication of stdout into logfile
2022-01-07 13:45:54 +00:00
3748ddb1ae
Merge branch 'lammps:develop' into cg-dna
2021-12-15 09:02:57 +00:00
6140503158
update local/density examples to follow conventions more closely
2021-12-10 08:50:58 -05:00
3fc0ea3e80
correct names of the pack/unpack routines for forward communication
2021-12-09 18:30:54 -05:00
a975d0506a
update examples for pair style local/density
2021-12-09 18:21:32 -05:00
ca8dddf002
upgrade of lb/fluid fix
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This includes documentation files in the rst format in the doc/src directory, examples in the examples/PACKAGES/latboltz directory and source files in the src/LATBOLTZ directory.
2021-12-01 14:31:57 -05:00
d178a5ffa3
Extended test script
2021-11-17 13:12:44 +00:00
4d9cef823d
must use a soft core potential to avoid a singularity
2021-09-24 16:22:44 -04:00
661ec1acc3
fix typo
2021-08-17 21:55:22 -04:00
01503535f4
remove unused symlinks
2021-08-17 10:48:09 -04:00
75214f1eeb
Merge pull request #2857 from akohlmey/update-formatted-output
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Modernize formatted output and string handling in packages
2021-07-30 12:50:25 -04:00
c49a533ad9
reformat, simplify, add reference log files
2021-07-29 15:40:43 -04:00
b9ab0eb607
fix broken symbolic links
2021-07-28 21:32:52 -04:00
f192102da9
move examples away from USER-MISC now that the package folder is gone
2021-07-24 20:53:23 -04:00
d16f751413
Merge branch 'master' into package-reorganization2
2021-07-21 10:23:04 -04:00
8a4820a033
add data/units comments to example quip potential files
2021-07-20 19:31:52 -04:00
