2517d1fb55
Converted DPD-BASIC-EXT to use Kokkos
2022-03-30 15:10:54 +02:00
9aad583c7d
more parsing updates
2022-03-30 07:38:33 -04:00
999c880dfd
simplify parsing numbers and reduce usage of BIGINT_FORMAT
2022-03-30 07:12:25 -04:00
faacf575b5
add support for >+FORCES command
2022-03-29 14:20:44 -06:00
841931b92b
fleshing out bitorsion fix
2022-03-29 14:09:17 -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
d9880273e3
fix typo
2022-03-29 11:54:34 -04:00
9b53bd0fbf
bitorsion fix
2022-03-29 09:45:24 -06:00
b8c7a6153d
whitespace
2022-03-29 09:49:48 -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
dcd6bea172
one final fix in constructor of asphere.
2022-03-29 11:22:21 +01:00
27d2fab951
simplify processing for "*" in filenames for embedding timestep by using utility function
2022-03-29 06:06:48 -04:00
da61b6871a
Added in check for ellipsoid in brownian_asphere
2022-03-29 10:46:05 +01:00
db5e4e05a8
fix bug that happens when fix ave/time Nfreq < thermo freq
2022-03-29 15:35:23 +08:00
0bebe6c428
First commit, things not working though.
2022-03-29 07:50:19 +01:00
015257889d
flag compatibility with VTK version 9
2022-03-29 01:03:04 -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
333e3b0491
apply clangformat
2022-03-28 22:48:00 -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
82d0a55862
remove merge conflict message
2022-03-28 15:26:20 -06:00
365f5f7ad7
tweaks
2022-03-28 15:24:19 -06:00
6407745781
update programming style and enable/apply clang-format
2022-03-28 16:49:11 -04:00
a60e1546b2
properly integrate into build system and docs
2022-03-28 16:48:44 -04:00
60e2b84e09
Fuse loops
2022-03-28 14:43:16 -06:00
d80fe166d1
Merge branch 'develop' into collected-small-changes
2022-03-28 16:30:01 -04:00
438cba3604
update programming style to latest conventions, enable and apply clang-format
2022-03-28 16:26:55 -04:00
88c075ba90
Tune for HIP
2022-03-28 14:19:50 -06:00
48332c3b18
Rename variable
2022-03-28 14:17:44 -06:00
63caa8bb44
reorder so that kspace follows improper and comes before compute
2022-03-28 15:12:25 -04:00
120c080fc2
avoid converting a null pointer to a std::string and correct error check
2022-03-28 15:07:23 -04:00
9920b22509
programming style updates
2022-03-28 15:06:55 -04:00
af4afb7e03
modify error/warning message
2022-03-28 21:14:13 +08:00
d7f95da8f3
add extract_setting special function to variable command
2022-03-28 08:00:29 -04:00
4545954385
reformat for wider lines
2022-03-28 07:24:51 -04:00
13228ca29a
add dimension check
2022-03-28 13:34:36 +08:00
cf17fd2306
remap ghost atoms, no need to forward_comm()
2022-03-27 21:49:51 +08:00
603136a93b
rename some function & variable, output delta area
2022-03-27 20:52:00 +08:00
7c333b8e07
include bonded eng, cancel neigh build & fix bugs
2022-03-27 20:22:16 +08:00
356091e1e0
support kspace plugin
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I need such feature in the development of deepmd-kit.
2022-03-26 03:39:07 -04:00
2e84700224
delete unused variable "pairflag"
2022-03-26 13:55:22 +08:00
d710d19aef
Enforce pre_exchange() order for (currently) unused update option
2022-03-25 15:56:59 -06:00
4d037376af
include GHub whitespace changes
2022-03-25 15:19:13 -06:00
0c1516b34d
Add another missing change
2022-03-25 14:14:42 -07:00
055fefc542
finished MDI engine and test script debugging
2022-03-25 15:07:38 -06:00
d648247b80
whitespace
2022-03-25 13:03:56 -07:00
d131223161
Restore changes lost in Git shuffle
2022-03-25 12:59:45 -07:00
a5e22c07c7
Merge branch 'kk_npair_ghost_gpu' of github.com:stanmoore1/lammps into neigh_transpose
2022-03-25 11:49:17 -07:00
