264d9c4aae
Piston example for ELECTRODE
2022-10-13 09:11:05 +02:00
5f285e6aa3
Update documentation
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Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully.
Use utils::logical for toggle (on/off) options.
With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
2022-10-12 12:00:46 +00:00
ea7e0fbb6c
Madelung benchmark
2022-10-12 07:01:44 +00:00
62ac080736
Conjugate gradient
2022-09-02 14:06:04 +00:00
0388913241
Automatic detection for electrode etypes
2022-08-29 13:11:30 +02:00
b7a491089c
Algorithm as input keyword
2022-07-21 11:23:13 +02:00
597e3b7729
use array output for fix electrode instead of fix_modify
2022-07-15 10:28:35 +02:00
6273e593a3
add "package" target to support building a windows installer with NSIS
2022-06-24 01:20:33 -04:00
3af9546b94
provide README files with pointers to the developer info for plugins
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also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
2022-06-04 11:49:33 -04:00
a232bd3302
refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
2022-06-04 10:59:25 -04:00
31f7798720
Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
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ML_PACE package hybrid support and small updates
2022-06-02 19:27:53 -04:00
9f021ba490
whitespace
2022-06-01 21:54:33 -04:00
8a055fdcfa
merge with third manybody table example and provide updated log files
2022-06-01 15:04:07 -04:00
8e9071b01f
move and update threebody/table examples
2022-06-01 14:22:53 -04:00
95a979c657
examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table
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including all input and documentation files
2022-06-01 16:34:10 +02:00
e8d9bf0507
examples/PACKAGES: renamed pair_3b_table to pair_threebody_table
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including all input and documentation files
2022-06-01 16:30:37 +02:00
e890e5718e
examples/PACKAGES/pair_3b_table: added example for new pair style 3b/table
2022-05-26 14:45:22 +02:00
b8dfb23ede
examples/PACKAGES/pair_sw_3b_table/README: corrections in the text
2022-05-26 14:32:12 +02:00
18c9960db0
examples/pair_sw_3b_table/README: minor correction
2022-05-26 14:25:24 +02:00
770454cb8b
examples/PACKAGES/pair_sw_3b_table: added example for new pair style sw/3b/table
2022-05-26 14:00:06 +02:00
d7bad09d35
Add Kokkos version of ML-PACE
2022-05-12 15:25:07 -06:00
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
