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
d519ca0213
add missing reaxff files to purge list
2022-03-21 14:34:14 -04:00
6f2c09c187
Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
2022-03-21 10:46:53 +01:00
a392e8dc09
accept infile with 0 lines, so we can create a template from the restart
2022-03-21 00:33:40 -04:00
a4d4f77bc2
run setup_bodies_dynamic() before processing infile in case that is not resetting all data
2022-03-21 00:32:49 -04:00
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
83a8f72d83
fix off-by-one bug when writing restart files for rigid bodies
2022-03-20 19:14:13 -04:00
89c7d8f707
replace strtok based file reader with ValueTokernizer
2022-03-20 16:34:41 -04:00
adf4a23f58
refactor and apply clang-format
...
- 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
3c54b56cfe
update overlooked date stamp
2022-03-19 21:00:14 -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
...
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
...
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
...
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
cc2ba3c350
make sure parameters are stored symmetrically
2022-03-18 13:02:34 -04:00
f928cc2335
update github managers.
2022-03-18 11:37:49 -04:00
008c000bfe
update LAMMPS theme for HTML pages from readthedocs theme to version 1.0.0
2022-03-18 07:44:47 -04:00
815718f33a
follow conventions
2022-03-18 06:06:48 -04:00
bc8998c997
correct toycar input example
2022-03-18 06:02:38 -04:00
477d53bcdb
check for sufficient number of arguments in command line
2022-03-18 06:02:38 -04:00
734d867a91
use preprocessor for conditional compilation
2022-03-18 06:02:28 -04:00
626b2c4bab
use utility functions
2022-03-18 05:52:34 -04:00
43b4240503
use sizeof(double) not sizeof(MPI_DOUBLE), bigint instead of long int
...
also use fmt::print() for typesafe output
2022-03-18 05:51:35 -04:00
32612d3f5b
enable and apply clang-format
2022-03-18 00:06:28 -04:00
6d38ce5284
enable and apply clang-format
2022-03-17 23:40:37 -04:00
e12e06198c
enable long md and min runs
2022-03-17 17:58:26 -06:00
