|
|
e4a3a518f7
|
more use of fmtlib and std::string
|
2020-06-25 22:50:38 -04:00 |
|
|
|
4816c5c7cc
|
simplify
|
2020-06-25 21:13:22 -04:00 |
|
|
|
3c78ad0a70
|
make more use of std::string and fmtlib where beneficial
|
2020-06-25 21:13:14 -04:00 |
|
|
|
8caa3e188c
|
remove debug code
|
2020-06-25 21:11:39 -04:00 |
|
|
|
d46a1254e4
|
remove non-ASCII characters.
|
2020-06-25 21:11:32 -04:00 |
|
|
|
79c0dda0d6
|
Merge pull request #2187 from Vsevak/tip4p_pressure_fix
Fix virial computation in GPU accelerated TIP4P
|
2020-06-25 20:42:48 -04:00 |
|
|
|
a02f8f8e6e
|
remove jalloy
|
2020-06-25 17:26:18 -07:00 |
|
|
|
d55a061286
|
Merge pull request #2183 from akohlmey/pair-potential-file-unit-convert
Transparently convert supported potential files from metal to real units
|
2020-06-25 19:31:52 -04:00 |
|
|
|
e6b3611c2d
|
Update ROCm container to version 3.5
|
2020-06-25 19:05:28 -04:00 |
|
|
|
cfa12bc1cf
|
Merge remote-tracking branch 'origin' into compute-mliap
|
2020-06-25 16:33:51 -06:00 |
|
|
|
284efadf9b
|
adjust USER-QTB examples to match more closely with LAMMPS' style. add log files.
|
2020-06-25 17:22:16 -04:00 |
|
|
|
d926274911
|
Merge branch 'qtb_example' of github.com:stanmoore1/lammps into pair-potential-file-unit-convert
|
2020-06-25 17:06:38 -04:00 |
|
|
|
0fc87dff1a
|
add conversion support to eam variants for KOKKOS
|
2020-06-25 17:03:17 -04:00 |
|
|
|
b665ca3bd9
|
apply the same clamping of "p" to eam/opt that is used in eam
|
2020-06-25 16:44:08 -04:00 |
|
|
|
d9f07cef25
|
document automatic unit conversion with units and pair_coeff commands
|
2020-06-25 16:05:20 -04:00 |
|
|
|
c989db60a7
|
refactor EAM family of potentials to convert the potential data and leave compute functions alone
|
2020-06-25 15:48:46 -04:00 |
|
|
|
cd6de39319
|
whitespace
|
2020-06-25 15:35:25 -04:00 |
|
|
|
a519ff2909
|
Fix broken QTB examples
|
2020-06-25 13:02:02 -06:00 |
|
|
|
15b8f855b4
|
Add workaround in Kokkos pair_snap for gcc compiler bug
|
2020-06-25 12:29:24 -06:00 |
|
|
|
29b0ca8ad9
|
fix bug in OPT package pair style tester
|
2020-06-25 14:21:50 -04:00 |
|
|
|
f9be8b3aa0
|
add missing factor for EAM in OPT package
|
2020-06-25 14:21:35 -04:00 |
|
|
|
9e08a739b5
|
add unit conversion test files for styles with conversion in the compute function
|
2020-06-25 12:28:06 -04:00 |
|
|
|
4824c4608c
|
add unit conversion checking support to Force::open_potential()
|
2020-06-25 12:22:29 -04:00 |
|
|
|
3c9b40a31a
|
add transparent unit conversion for most of the EAM family of potentials
|
2020-06-25 11:13:52 -04:00 |
|
|
|
ec057e313f
|
add warning message when unit conversion is enabled
|
2020-06-25 10:46:52 -04:00 |
|
|
|
6420ccafa2
|
fix bugs with not properly detecting/selecting unit conversions
|
2020-06-25 10:31:09 -04:00 |
|
|
|
496bd55dc9
|
Fix lj/cut/tip4p/long/gpu virial
|
2020-06-25 17:30:51 +03:00 |
|
|
|
22d8d0d0b0
|
add tests for potential file reader and untils functions
|
2020-06-25 08:00:04 -04:00 |
|
|
|
3bb3037b55
|
fix typo
|
2020-06-25 07:59:40 -04:00 |
|
|
|
2acf71c3e2
|
add unit conversion to table pair style
|
2020-06-25 04:31:34 -04:00 |
|
|
|
c6b16577f6
|
add conversion to pair styles tersoff/zbl and tersoff/zbl/omp
|
2020-06-25 03:46:15 -04:00 |
|
|
|
43276c8387
|
add unit conversion to vashishta pair style
|
2020-06-24 22:06:24 -04:00 |
|
|
|
b0319c2e70
|
fix missing newline in thermo output.
|
2020-06-24 21:47:27 -04:00 |
|
|
|
85097df2ba
|
add unit conversion to pair style tersoff/mod and tersoff/mod/c
|
2020-06-24 21:23:40 -04:00 |
|
|
|
00332d299b
|
add unit conversion support to pair style tersoff/table
|
2020-06-24 21:05:00 -04:00 |
|
|
|
db4cb2cb4f
|
Merge pull request #2097 from jibril-b-coulibaly/patch-1
Correct ghost atoms bug in fix adapt
|
2020-06-24 20:31:58 -04:00 |
|
|
|
361f636700
|
add support for passing arguments via environment variable
|
2020-06-24 20:29:23 -04:00 |
|
|
|
aa94d3f723
|
Merge branch 'master' into pair-potential-file-unit-convert
|
2020-06-24 20:24:51 -04:00 |
|
|
|
22c88b80dc
|
Merge pull request #2182 from akohlmey/test-updates
Test program updates and related changes
|
2020-06-24 20:12:33 -04:00 |
|
|
|
fdf7282030
|
simplify output creation
|
2020-06-24 17:38:39 -04:00 |
|
|
|
a7d2b792a8
|
Merge branch 'master' into test-updates
|
2020-06-24 17:25:55 -04:00 |
|
|
|
5a2704efc2
|
ensure that local per-thread storage is completely cleared in hybrid styles.
|
2020-06-24 17:24:47 -04:00 |
|
|
|
3e39b8c62d
|
make sure class pointers are initialized to NULL and virial accumulator.
|
2020-06-24 17:23:20 -04:00 |
|
|
|
3525d1f104
|
simplify suppression handling by creating a custom local file
|
2020-06-24 13:35:36 -04:00 |
|
|
|
57538fb91c
|
add leak sanitizer option
|
2020-06-24 13:34:47 -04:00 |
|
|
|
2af8d7a751
|
add argument passing via TEST_ARGS environment variable to all tests with an explicit main function
|
2020-06-24 10:17:23 -04:00 |
|
|
|
f1532e6545
|
fix a couple more spelling errors
|
2020-06-24 10:12:54 -04:00 |
|
|
|
63eab6e6d8
|
Merge branch 'master' into patch-1
|
2020-06-24 10:09:05 -04:00 |
|
|
|
6824b69ae9
|
add missing include
|
2020-06-24 09:38:55 -04:00 |
|
|
|
5ea9b1b38d
|
simplify detection and application of valgrind suppressions
|
2020-06-24 09:33:19 -04:00 |
|
