12ddc4ad12
final set of XXXINT_FORMAT changes
2022-03-31 07:51:14 -04:00
52b563a83e
modernize parsing in fix tmd, add support for comments and empty lines
2022-03-31 07:36:50 -04:00
33b6466611
add minimal fix tmd example
2022-03-31 07:31:43 -04:00
b97c30e6e7
more refactoring, modernizing, removing of debug code
2022-03-31 06:24:44 -04:00
acd9c7950e
update doc and example
2022-03-31 12:25:10 +08:00
b64e90dfe0
simplify. avoid XXXINT_FORMAT macros
2022-03-30 23:43:28 -04:00
1c9dc9c0d9
correct formatting
2022-03-30 22:11:46 -04:00
65a083c83d
add support for </>VELOCITIES command at nodes
2022-03-30 15:52:55 -06:00
993441b25a
avoid XXXINT_FORMAT macros in fix reaxff/bonds
2022-03-30 17:52:21 -04:00
c7a9a3e2f6
simplify and replace use of XXXINT_FORMAT macros
2022-03-30 16:13:38 -04:00
f3fa04ae0a
bugfix
2022-03-30 15:01:03 -04:00
c4729b39b4
replace more uses of XXXINT_FORMAT with fmtlib
2022-03-30 13:53:25 -04:00
14f54aae40
Reax: Preprocessing optimizations to ComputeAngular,Torsion. Modularity boosts + memory reductions for BuildLists
2022-03-30 08:23:41 -07:00
5003c35963
have first cut of just pair-dpd
2022-03-30 16:22:26 +02:00
ddf93eb7ba
removed unused var
2022-03-30 15:42:09 +02:00
69d32f286b
Stan's patch
2022-03-30 15:10:54 +02:00
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
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
...
Collected small changes and fixes
2022-03-29 14:45:18 -04:00
385b7a77e6
Merge pull request #3193 from samueljmcameron/stable_fix_brownian_update
...
BROWNIAN package update
2022-03-29 13:03:11 -04:00
2a35ec2d85
Merge pull request #3187 from stanmoore1/kk_opt_neighlist
...
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
b8c7a6153d
whitespace
2022-03-29 09:49:48 -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
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
...
- 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
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
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
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
94645ae720
update of doc pages to match new version of MDI support
2022-03-28 13:56:16 -06:00
