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
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
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
...
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
68673633f0
silence compiler warnings about unused variables
2022-03-18 18:09:24 -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
cc2ba3c350
make sure parameters are stored symmetrically
2022-03-18 13:02:34 -04:00
815718f33a
follow conventions
2022-03-18 06:06:48 -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
85e581eb2a
enable and apply clang-format
2022-03-17 19:44:53 -04:00
58030009da
new math constants: DEG2RAD and RAD2DEG
2022-03-17 19:44:34 -04:00
6e7eedf148
enable and apply clang-format
2022-03-17 18:41:17 -04:00
1e21b8fac1
enable and apply clang-format
2022-03-17 15:37:50 -04:00
57cf2a735a
add support for '-f' option to shell rm built-in command
2022-03-17 15:17:44 -04:00
8ffacb55ca
enable and apply clang-format
2022-03-17 12:20:17 -04:00
982a5719c4
correct mixed up force and energy in pair style harmonic/cut
2022-03-17 12:18:36 -04:00
9dfb099197
change platform::mkdir() to create entire path like "mkdir -p"
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update the documentation of the shell command to current state
and specifically explain the difference between built-in and
external commands and correct where built in commands were described
as calling external commands.
2022-03-17 11:34:50 -04:00
1fbeba8fa7
remove dead code and silence compiler warnings
2022-03-17 10:12:00 -04:00
cf06f71514
more refactoring of MDI engine
2022-03-16 17:46:01 -06:00
9e91708e27
Merge pull request #3174 from akohlmey/collected-small-changes
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Collected small changes
2022-03-16 16:20:28 -04:00
6d070c7043
more use of modernized APIs
2022-03-16 15:24:42 -04:00
7e2fef096f
use accessor function to get and process list of fixes
2022-03-16 14:18:09 -04:00
d49c27e362
Added a "smart" transpose routine with scratch memory staging for neighbor table transposes between LR and LL
2022-03-16 14:12:20 -04:00
31bc7b2864
Merge pull request #3170 from akohlmey/auto-load-plugins
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Automatically load LAMMPS plugins if they are in folders listed in LAMMPS_PLUGIN_PATH environment variable
2022-03-16 13:53:14 -04:00
ba19090631
Merge pull request #3173 from athomps/snap-inner
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Inner cutoff switching function for SNAP descriptors and potentials
2022-03-16 12:43:23 -04:00
afc634eef2
Merge branch 'develop' of https://github.com/lammps/lammps into neigh_transpose
2022-03-16 08:44:09 -06:00
49b87f9929
enable/apply clang-format, remove redundant code, style fixes
2022-03-16 09:07:38 -04:00
edf7c274b9
Merge branch 'lj_cubic_error' of github.com:olavgal/lammps into collected-small-changes
2022-03-16 09:03:02 -04:00
92bfaeda10
fix bug where it was not possible to use an absolute path for write_coeff
2022-03-16 09:00:56 -04:00
