799fb284c8
small updates to the QEQ package for better testing
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- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning
- add a scalar compute to retrieve the number of QEq itration from the fix
- update the buck example input to run all QEq methods from a common restart
- document changes
2021-04-20 14:00:51 -04:00
58549fa10d
Merge branch 'clean-master2' of github.com:julient31/lammps into STT2
2021-04-19 17:32:16 -06:00
10ea64fb0c
Improving the doc for the STT term
2021-04-19 17:25:14 -06:00
f2096ded96
- improved design of test_problem
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- cleaned up langevin/spin
- started doc for stt and hexaniso
2021-04-19 17:09:53 -06:00
58292e5c51
Merge branch 'master' into examples
2021-04-19 19:31:42 +02:00
cf62dbf96a
In manual pages point to examples
2021-04-19 18:23:33 +02:00
1ad45d65d6
document limitation of not using GPU pair styles as the same style multiple times with hybrid
2021-04-19 08:09:02 -04:00
6c4ad8ad35
implement nowarn flag for qeq/reax fixes and add scalar compute function for number of qeq iterations
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make behavior handling the maximum number of iterations consistent
across USER-REAXC, USER-OMP and KOKKOS package variants so that
they all give the same results for the same number of iterations
in serial and parallel
2021-04-19 07:38:50 -04:00
162e4e16a5
fix incorrect indentation
2021-04-18 04:15:58 -04:00
668b74bc09
Merge branch 'master' into spin-kokkos
2021-04-16 17:08:38 -04:00
4ed57cb757
Merge pull request #2705 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-04-16 17:07:39 -04:00
ce51305b2d
fix typing error in doc file
2021-04-16 15:44:20 +02:00
f115b8ba2f
Merge branch 'master' into dpd_extended
2021-04-16 14:16:53 +02:00
9031c23080
add extended dpd (dpdext & dpdext_tstat)
2021-04-16 14:14:18 +02:00
024725c3e0
notation update
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constraints can be grouped logically with curly brackets now, instead of parentheses
2021-04-15 16:19:09 -04:00
21a38c203a
bond/react: custom constraint docs
2021-04-15 16:11:39 -04:00
75579fc100
take advantage of having the common Command base class to unify code paths
2021-04-14 07:05:00 -04:00
81578d9934
update docs for change in class topology
2021-04-13 17:47:21 -04:00
d8c68dec6f
whitespace fixes
2021-04-12 23:32:26 -04:00
014875fb1e
Merge branch 'master' into collected-small-changes
2021-04-12 23:28:43 -04:00
f07fa3d266
Merge pull request #2704 from rbberger/compress_package
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More refactoring of COMPRESS package
2021-04-12 23:01:35 -04:00
9bc353e5bd
Merge pull request #2585 from tc387/charge_regulation2
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Add fix charge/regulation to MC package
2021-04-12 18:49:03 -04:00
0ca9f2e8a0
Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
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USER-PACE pair_style integration into LAMMPS
2021-04-12 17:05:40 -04:00
bdfa45376d
Merge branch 'master' into collected-small-changes
2021-04-12 14:59:42 -04:00
04248c2ccd
finalize CMake build docs
2021-04-12 14:52:35 -04:00
3925bcc1de
apply requested changes do pair style hybrid doc
2021-04-12 13:41:38 -04:00
9658b8e645
move fix charge/regulation to MC package (examples stay in place for now)
2021-04-12 10:05:52 -04:00
bc25fa8268
full integration into documentation build system
2021-04-12 09:59:02 -04:00
e95cbf618b
Merge branch 'master' into charge_regulation2
2021-04-12 09:55:15 -04:00
39a00e2901
reformat
2021-04-11 06:03:46 -04:00
d88cf587b2
add pair style coul/cut/global and fix restart/data bugs in coul/cut
2021-04-10 00:25:00 -04:00
ec6e2d35cb
complete update of the hybrid documentation for hybrid/scaled
2021-04-09 22:50:51 -04:00
0628bb89ce
Merge branch 'master' into pair-hybrid-scaled
2021-04-09 22:21:16 -04:00
eb3cddb028
Update docs to include format support in dump local variants
2021-04-09 15:46:18 -04:00
e0e031aa43
Correct dump_modify example in docs
2021-04-09 13:38:18 -04:00
f2039b5667
add hybrid/scaled pair style to summary tables
2021-04-09 00:36:29 -04:00
8ed6d80b85
first working version, forces only, no restart
2021-04-08 21:25:38 -04:00
0aee75857a
Eliminated doc build warnings
2021-04-08 14:09:19 -06:00
a39dc9f9b2
Added minimal info on downloading and building PACE library
2021-04-08 13:36:04 -06:00
ac5bd8a4f7
correct the description of how the F dot r contributions are computed
2021-04-08 08:44:18 -04:00
d54384dd91
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
084c0713d6
resolve whitespace issues
2021-04-07 18:05:00 -04:00
0496626533
Merge branch 'master' into feature/user-pace
2021-04-07 16:26:26 -04:00
6569c2e434
Merge pull request #2694 from akohlmey/neighlist-interface-updates
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Neighbor list library/python interface improvements
2021-04-07 16:25:38 -04:00
feda2dc08d
Updated doc page and spelling
2021-04-07 14:07:58 -06:00
ea8277ce87
whitespace fixes
2021-04-07 14:59:33 -04:00
0d1ccbe1b5
Move A.Thomson's modifications on doc and examples in:
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- doc/src/.rst
- examples/USER/pace
- potentials
2021-04-07 12:43:28 +02:00
6294a7c0dd
Merge branch 'master' into gran_attractive
2021-04-06 13:11:37 -06:00
80a65150c2
Patching uninitialized values, replacing lines in documentation
2021-04-06 13:09:46 -06:00
00e4bdb2b7
Merge pull request #2692 from arghdos/master
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Porting to new default platform for AMD/HIP in ROCm 4.1
2021-04-06 14:39:30 -04:00
