c18236216b
add MPI_Group_free() support to STUBS
2022-03-22 21:54:36 -04:00
0bd8500da3
whitespace
2022-03-22 21:47:26 -04:00
31f0d5c056
Merge remote-tracking branch 'github/develop' into strtok-parsing-refactor
2022-03-22 21:44:15 -04:00
8ef9eae60a
update potential file parser in pair style extep
2022-03-22 21:43:26 -04:00
080662683d
use tokenizer to read neb initial replica files
2022-03-22 20:54:42 -04:00
3e7de83e6e
Merge pull request #3179 from akohlmey/thermo-refactor-plus-yaml
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Refactoring of Thermo class and new thermo style yaml
2022-03-22 20:17:25 -04:00
4c13f99b04
convert to use LAMMPS' tokenizer and potential file reader classes
2022-03-22 17:59:53 -04:00
1ee40f8f8f
change to tests
2022-03-22 11:11:43 -06:00
194751e800
add support for full minimizations
2022-03-22 09:32:31 -06:00
5e112a3935
Merge branch 'lammps:master' into master
2022-03-22 14:40:30 +00:00
eb44b6b1fa
Merge branch 'develop' into mdi-expand
2022-03-22 08:39:24 -06:00
6555c7302d
debugging for series of calcs
2022-03-22 08:38:39 -06:00
d3ba1af89c
rename cundamp to damping/cundall
2022-03-22 09:01:53 -05:00
2e539918c1
slight change in __init__.py to fix *.a bug
2022-03-21 22:55:28 -07:00
862e4ba67a
Added different pytorch modules that allow different handling of element types and proposal for __init__.py bug fix
2022-03-21 22:45:28 -07:00
8954ac4f20
correct/simplify for GPU device specialization
2022-03-21 17:12:43 -04:00
643511294e
create fix for rotational viscous damping on spheres. create fix for Cundall type damping for granular simulations
2022-03-21 15:34:04 -05:00
4c1a6d7ecf
tweak settings for thermo style "one"
2022-03-21 14:44:07 -04:00
6c30bdf082
add missing reaxff files to purge list
2022-03-21 14:35:09 -04:00
6f2c09c187
Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
2022-03-21 10:46:53 +01:00
bc86bdf984
use tokenizer in fix phonon
2022-03-20 21:54:58 -04:00
4c95314ea6
must set boxflag *after* checking for rigid fix because we might change the box ourselves
2022-03-20 21:25:26 -04:00
550ae15dff
proper handle partial initialization from infile
2022-03-20 21:12:35 -04:00
89c7d8f707
replace strtok based file reader with ValueTokernizer
2022-03-20 16:34:41 -04:00
adf4a23f58
refactor and apply clang-format
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- replace file reader code using TextFileReader and ValueTokenizer
- replace traversing list of fixes with accessor functions
- enable and apply clang-format
- add examples for reading rigid bodies from file
2022-03-20 15:28:31 -04:00
356555418d
remove dead code
2022-03-20 00:41:26 -04:00
45d246b9c5
Merge branch 'develop' into thermo-refactor-plus-yaml
2022-03-19 21:55:18 -04:00
d539dcd8d4
repair collateral damage to NETCDF package from Thermo class refactor
2022-03-19 20:54:50 -04:00
1b7da77a4a
update some more version change timestamps
2022-03-19 20:20:30 -04:00
294dd2778a
update thermo style yaml docs and examples for reading and parsing
2022-03-19 20:19:52 -04:00
c70b0b39ac
update documentation for modifying LAMMPS to reflect changes to Thermo class
2022-03-19 18:06:56 -04:00
74103b141a
enable and apply clang-format
2022-03-19 18:03:29 -04:00
a4d2062865
reduce redundant code with helper functions and simplify by using std::string
2022-03-19 18:01:12 -04:00
f5ebfbf90b
refactor thermo output processing and add new yaml thermo style
2022-03-19 16:39:09 -04:00
649e8a27b3
Merge pull request #3159 from akohlmey/neigh-request-refactor
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Refactor neighbor list request code
2022-03-19 00:47:09 -04:00
4399559259
adjust epsilon for unit test on MacOS
2022-03-18 23:37:54 -04:00
ad5235a764
update yaml file for force style unit tests with higher precision numbers
2022-03-18 22:44:50 -04:00
c80a182150
relax epsilon for MSVC++ test
2022-03-18 21:20:44 -04:00
88ac22cd62
silence compiler warnings. avoid uninitialized access.
2022-03-18 20:02:49 -04:00
4f3a9f9b63
Merge branch 'develop' into neigh-request-refactor
2022-03-18 19:23:51 -04:00
3f28768b5e
Merge pull request #3177 from akohlmey/collected-small-changes
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Collected small changes and fixes
2022-03-18 19:22:40 -04:00
a96aef73d1
Merge remote-tracking branch 'github/develop' into neigh-request-refactor
2022-03-18 18:28:35 -04:00
3828518e5e
implement suggestions from @athomps
2022-03-18 18:28:20 -04:00
2b2bc64ad9
Merge pull request #3178 from akohlmey/sphinx-theme-update
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Update LAMMPS theme for HTML pages of the manual
2022-03-18 18:09:56 -04:00
68673633f0
silence compiler warnings about unused variables
2022-03-18 18:09:24 -04:00
a7fce6dc39
add harmonic/cut to python example folder. small tweaks to docs and examples
2022-03-18 17:58:30 -04:00
6c6a6b7c64
provide more complex example for using pair style python
2022-03-18 17:07:01 -04:00
30966dfed0
Bugfix from @weinbe2
2022-03-18 14:14:34 -06:00
364ac40724
Merge pull request #3169 from stanmoore1/kk_reduce_mem
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Reduce memory use in Kokkos package
2022-03-18 14:21:30 -04:00
8fe7b928a7
use newer APIs to get access to fixes and computes
2022-03-18 13:16:18 -04:00
