a733e4ddf9
replace au-aq logs
2022-12-01 11:46:51 +10:00
c7300f47b1
replace logs for graph-il
2022-12-01 11:17:49 +10:00
26ecd2a9b0
update ML-POD example and include log files
2022-11-30 19:26:31 -05:00
0997842bf7
add back symlinks
2022-11-30 19:23:09 -05:00
13d1ce38d2
remove copies
2022-11-30 19:22:59 -05:00
6966a0726b
remove redundant files and recreate logs
2022-11-30 19:17:40 -05:00
e5b1b29912
Merge branch 'develop' into pod-updates
2022-11-30 13:25:32 -05:00
362739a337
Move examples to lammps/examples/PACKAGES/pod and rename source files
2022-11-29 20:06:04 -05:00
a3f1c25537
Merge branch 'develop' into merge-develop
2022-11-28 09:16:50 +01:00
32a3fc21bc
enable symm for conq and thermo
2022-11-27 23:46:00 +00:00
0f05f8650b
Merge branch 'fix_sph_example' of github.com:timteichmann/lammps into collected-small-changes
2022-11-23 09:29:54 -05:00
3a49b69dee
Fix SPH shock tube 2d example input deck
2022-11-23 15:14:12 +01:00
1464b55f81
add symbolic links for data file for FEP examples
2022-11-15 17:07:02 -05:00
64c9f7ffed
Merge branch 'develop' into electrode
2022-11-08 09:46:56 +01:00
bd5ea1b896
add MS-MPI support to ML-PACE plugin and demo plugins
2022-11-04 23:32:40 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
deb137db8a
Refactor amatrix
...
Computation of long-range A matrix with pppm is optimized.
2022-10-18 07:27:05 +00:00
37f4b557d9
remove algo keyword from in.conp
2022-10-14 08:20:41 +00:00
264d9c4aae
Piston example for ELECTRODE
2022-10-13 09:11:05 +02:00
5f285e6aa3
Update documentation
...
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
a38054cf32
change area_per_patch to area/patch
2022-10-10 16:03:09 -05:00
ba45678528
DIELECTRIC package doc and example updates
2022-10-10 11:04:04 -05:00
b3fa2b7c4f
update of DIELECTRIC package documentation and examples
2022-10-10 11:03:52 -05:00
d434031200
Merge branch 'develop' into dielectric-force-tests
2022-09-08 16:21:27 -04:00
62ac080736
Conjugate gradient
2022-09-02 14:06:04 +00:00
2bded3da5e
repeatable example
2022-08-31 12:42:47 +01:00
e6088e73d7
make runs more reproducible and apply LAMMPS conventions
2022-08-30 14:28:17 -04:00
869980762e
updated examples
2022-08-29 13:46:41 +01:00
0388913241
Automatic detection for electrode etypes
2022-08-29 13:11:30 +02:00
69c751df7b
small tweak to make auto detecting atom style work in TopoTools
2022-08-26 05:25:02 -04:00
b7a491089c
Algorithm as input keyword
2022-07-21 11:23:13 +02:00
f478ca3b4d
Merge pull request #3337 from vpalkar/pair-srp-react
...
Adding pair style srp/react
2022-07-15 18:59:49 -04:00
597e3b7729
use array output for fix electrode instead of fix_modify
2022-07-15 10:28:35 +02:00
c71e1cd470
changed lammps inputs in examples for SPICA
2022-07-08 17:16:15 +09:00
b7457fe834
Initial commit for pair style srp-react files
2022-07-06 10:55:14 -04:00
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
...
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
...
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
...
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
...
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
