|
|
fc24cf15ce
|
Merge pull request #3197 from akohlmey/custom-thermo-headers
add support for custom header keywords with thermo output and dump styles
|
2022-04-08 17:29:35 -04:00 |
|
|
|
a7ccb16aa8
|
Merge pull request #3192 from davidfir3/fep_ta
New feature compute fep/ta
|
2022-04-08 16:27:12 -04:00 |
|
|
|
b73437aa63
|
Merge pull request #3208 from arghdos/develop
Fix for building GPU backend on ROCm 5.1+
|
2022-04-08 07:19:27 -04:00 |
|
|
|
77565add6e
|
Add C++14 to Makefile build system
Change-Id: I24f72b4aaca93a49877775c3d181507c83cd7f82
|
2022-04-07 17:54:20 -04:00 |
|
|
|
ab0e5d5568
|
Fix for building GPU backend on ROCm 5.0+
Change-Id: I32ad9be86d6a0467ccae555a1d0272813c905e97
|
2022-04-07 17:48:03 -04:00 |
|
|
|
0e8e1171c6
|
add unit test for yaml style thermo output and updated logfile class
|
2022-04-07 02:07:05 -04:00 |
|
|
|
59fa0be35f
|
update for recent changes in thermo output
|
2022-04-07 02:06:55 -04:00 |
|
|
|
082254455b
|
improve confusing error messages
|
2022-04-07 00:37:30 -04:00 |
|
|
|
58ecf03e5d
|
correct yaml import
|
2022-04-07 00:37:18 -04:00 |
|
|
|
e944ecd1c2
|
correct docs
|
2022-04-06 19:10:16 -04:00 |
|
|
|
b1e92c9ec6
|
update YAML reading python example to read faster using libyaml.
|
2022-04-06 17:38:25 -04:00 |
|
|
|
2b8b916cba
|
delete unused enums
|
2022-04-06 10:08:53 -04:00 |
|
|
|
cd7f08a8e7
|
support dump_modify for column headers in ADIOS dump styles
|
2022-04-06 09:31:01 -04:00 |
|
|
|
b4cc158981
|
Merge pull request #3182 from charlessievers/mliap
ML-IAP updates
|
2022-04-05 22:07:27 -04:00 |
|
|
|
cd0b921ed2
|
Merge pull request #3203 from stanmoore1/acks2_bug
Fix issues in ReaxFF QEq and ACKS2
|
2022-04-05 16:29:30 -04:00 |
|
|
|
22392d226a
|
silence compiler warnings
|
2022-04-04 21:11:09 -04:00 |
|
|
|
a5139d7100
|
make sure "NN" is initialized before it is used
|
2022-04-04 21:03:15 -04:00 |
|
|
|
288c154290
|
Merge pull request #3186 from Ruyk/kokkos-sycl-cmake
Add kokkos-sycl.cmake preset
|
2022-04-04 16:12:24 -04:00 |
|
|
|
c274146358
|
whitespace
|
2022-04-04 15:40:19 -04:00 |
|
|
|
3eb7194619
|
Merge branch 'develop' into acks2_bug
|
2022-04-04 15:39:44 -04:00 |
|
|
|
3e01bc48d4
|
Need s ghosts
|
2022-04-04 13:05:10 -06:00 |
|
|
|
134c77a5c6
|
reference kokkos-sycl.cmake in the docs
|
2022-04-04 14:47:53 -04:00 |
|
|
|
fd80b1bd9b
|
Merge pull request #3201 from samueljmcameron/bugfix_dumpvtk
Bug fix in vtk dump.
|
2022-04-04 14:40:56 -04:00 |
|
|
|
776dc34411
|
Add missing vars
|
2022-04-04 12:28:03 -06:00 |
|
|
|
f42635a40d
|
Should be nall not nghost
|
2022-04-04 12:08:38 -06:00 |
|
|
|
b4fc86e467
|
Fix issues in ReaxFF QEq and ACKS2
|
2022-04-04 10:24:54 -06:00 |
|
|
|
02f972292c
|
spelling
|
2022-04-04 12:16:28 -04:00 |
|
|
|
5d4ec45534
|
Merge branch 'develop' into custom-thermo-headers
|
2022-04-04 12:08:23 -04:00 |
|
|
|
d89ff310c1
|
Merge pull request #3202 from lammps/fix-deform-doc-page-edit
Fix deform doc page edit
|
2022-04-04 12:07:10 -04:00 |
|
|
|
a0b15c2d04
|
Merge pull request #3199 from lammps/misc
Misc changes
|
2022-04-04 11:51:59 -04:00 |
|
|
|
63a841e300
|
doc page edit
|
2022-04-04 08:59:40 -06:00 |
|
|
|
3ed011dcfb
|
whitespace
|
2022-04-03 10:55:56 -04:00 |
|
|
|
028beb8da4
|
Merge branch 'develop' into misc
|
2022-04-03 10:55:24 -04:00 |
|
|
|
db00b49a50
|
Merge pull request #3195 from weinbe2/feature/kk-reax-ang-tors-optim
kk/reax: Preprocessing optimizations to ComputeAngular,Torsion; Modularity/Memory improvements in BuildLists
|
2022-04-03 09:52:08 -04:00 |
|
|
|
e5a01026a7
|
add unit tests for fix move
|
2022-04-03 03:19:47 -04:00 |
|
|
|
c9d0889f25
|
add "transrot" style to fix move that allows to do translation and rotation at the same time
|
2022-04-02 18:34:17 -04:00 |
|
|
|
584b166823
|
enable and apply clang-format
|
2022-04-02 17:20:34 -04:00 |
|
|
|
93c67a3c07
|
make compute msd (and msd/nongauss) error out immediately when used with a dynamic group
|
2022-04-02 17:13:30 -04:00 |
|
|
|
8e838c1424
|
Bug fix in vtk dump.
|
2022-04-02 12:55:51 +01:00 |
|
|
|
49abd0d269
|
update docs
|
2022-04-01 15:17:10 -04:00 |
|
|
|
fb9316701b
|
port colname changes to MPIIO package
|
2022-04-01 14:57:41 -04:00 |
|
|
|
dab640220c
|
Fix name to match code
|
2022-04-01 12:48:58 -06:00 |
|
|
|
ea9e3c0860
|
Update fix ACKS2 docs
|
2022-04-01 12:45:38 -06:00 |
|
|
|
2f895d63a6
|
Add missing variable assignment
|
2022-04-01 12:32:24 -06:00 |
|
|
|
ce67cb0ca1
|
first stab at implementing dump_modify colname
|
2022-04-01 07:41:13 -04:00 |
|
|
|
4042a52db1
|
rename header keyword to colname
|
2022-03-31 21:58:35 -04:00 |
|
|
|
335b78b4f2
|
Add contributing author to list
|
2022-03-31 15:27:05 -06:00 |
|
|
|
e3611c5d73
|
add support for custom keywords with thermo output
|
2022-03-31 17:26:46 -04:00 |
|
|
|
4dc4d74056
|
Add back in accidentally deleted call
|
2022-03-31 13:10:22 -06:00 |
|
|
|
ad4701f4f7
|
Small tweaks
|
2022-03-31 12:52:36 -06:00 |
|
