fc24cf15ce
Merge pull request #3197 from akohlmey/custom-thermo-headers
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add support for custom header keywords with thermo output and dump styles
2022-04-08 17:29:35 -04:00
b24d01fae6
remove broken links in the manual from removing packages
2022-04-08 17:27:01 -04:00
bfaa1e9ed0
whitespace
2022-04-08 16:28:57 -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
bd4d92c76d
entry for mdi sub-dir in Examples.rst
2022-04-07 16:02:45 -06:00
792ae5dae5
remove src/MESSAGE package and supporting dirs and doc pages
2022-04-07 15:44:48 -06:00
0b6aa59621
updated doc pages
2022-04-07 14:42:58 -06:00
e2f25a96e1
spelling
2022-04-07 14:50:33 -04:00
9b969648d5
add kimplugin source and CMake based build support
2022-04-07 12:51:06 -04:00
fdf59e6a03
more debugging for plugin library mode
2022-04-07 09:26:43 -06:00
58ecf03e5d
correct yaml import
2022-04-07 00:37:18 -04:00
348ee5299e
implement a dump style yaml
2022-04-06 19:11:55 -04:00
e944ecd1c2
correct docs
2022-04-06 19:10:16 -04:00
b1e92c9ec6
update YAML reading python example to read faster using libyaml.
2022-04-06 17:38:25 -04:00
cd7f08a8e7
support dump_modify for column headers in ADIOS dump styles
2022-04-06 09:31:01 -04:00
e4f62cae9a
integrated added styles into manual
2022-04-05 22:01:21 -04:00
65be564cd6
Review akohlmey
2022-04-05 15:35:04 +00:00
288c154290
Merge pull request #3186 from Ruyk/kokkos-sycl-cmake
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Add kokkos-sycl.cmake preset
2022-04-04 16:12:24 -04:00
134c77a5c6
reference kokkos-sycl.cmake in the docs
2022-04-04 14:47:53 -04:00
02f972292c
spelling
2022-04-04 12:16:28 -04:00
5d4ec45534
Merge branch 'develop' into custom-thermo-headers
2022-04-04 12:08:23 -04:00
d89ff310c1
Merge pull request #3202 from lammps/fix-deform-doc-page-edit
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Fix deform doc page edit
2022-04-04 12:07:10 -04:00
63a841e300
doc page edit
2022-04-04 08:59:40 -06:00
c9d0889f25
add "transrot" style to fix move that allows to do translation and rotation at the same time
2022-04-02 18:34:17 -04:00
93c67a3c07
make compute msd (and msd/nongauss) error out immediately when used with a dynamic group
2022-04-02 17:13:30 -04:00
49abd0d269
update docs
2022-04-01 15:17:10 -04:00
dab640220c
Fix name to match code
2022-04-01 12:48:58 -06:00
ea9e3c0860
Update fix ACKS2 docs
2022-04-01 12:45:38 -06:00
4042a52db1
rename header keyword to colname
2022-03-31 21:58:35 -04:00
e3611c5d73
add support for custom keywords with thermo output
2022-03-31 17:26:46 -04:00
52b563a83e
modernize parsing in fix tmd, add support for comments and empty lines
2022-03-31 07:36:50 -04:00
acd9c7950e
update doc and example
2022-03-31 12:25:10 +08:00
1c9dc9c0d9
correct formatting
2022-03-30 22:11:46 -04:00
ff3ac64b7e
spelling
2022-03-30 03:32:26 -04:00
faacf575b5
add support for >+FORCES command
2022-03-29 14:20:44 -06:00
b92d117524
Merge pull request #3191 from akohlmey/collected-small-changes
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Collected small changes and fixes
2022-03-29 14:45:18 -04:00
385b7a77e6
Merge pull request #3193 from samueljmcameron/stable_fix_brownian_update
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BROWNIAN package update
2022-03-29 13:03:11 -04:00
2a35ec2d85
Merge pull request #3187 from stanmoore1/kk_opt_neighlist
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Optimize Kokkos neigh list for GPUs
2022-03-29 12:05:34 -04:00
bfe361c576
fix doc building issues
2022-03-29 09:47:44 -04:00
5ea526728e
Merge branch 'develop' into stable_fix_brownian_update
2022-03-29 08:26:11 -04:00
88ff2db715
cosmetic updates, print warnings only on MPI rank 0
2022-03-29 08:23:18 -04:00
6f1fac1c59
Updated docs.
2022-03-29 12:21:09 +01:00
c28504961d
remove references to the mailing list in the manual and replace with forum link, if needed
2022-03-29 07:01:00 -04:00
b211f97efa
update and improve ADIOS support
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- modernize code
- remove dead code and unused definitions, enums, and includes
- create default adios2_config.xml file if it doesn't exist
- enable and apply clang-format
- update documentation
2022-03-29 01:01:57 -04:00
3ba7b8c24c
add star_subst() utility function that replaces a '*' in a string with a number
2022-03-28 22:47:20 -04:00
365f5f7ad7
tweaks
2022-03-28 15:24:19 -06:00
a60e1546b2
properly integrate into build system and docs
2022-03-28 16:48:44 -04:00
1a3c6d3dbc
tweak to one MDI doc file
2022-03-28 14:33:17 -06:00
d80fe166d1
Merge branch 'develop' into collected-small-changes
2022-03-28 16:30:01 -04:00
94645ae720
update of doc pages to match new version of MDI support
2022-03-28 13:56:16 -06:00
