|
|
7de4655e69
|
simplify output in KSPACE package
|
2020-06-29 08:17:27 -04:00 |
|
|
|
b1d4ca2b03
|
simplify class2 dihedral and improper
|
2020-06-29 01:09:43 -04:00 |
|
|
|
5e8a877f55
|
simplify pppm init output
|
2020-06-29 00:59:33 -04:00 |
|
|
|
385d239b9e
|
small tweak for passing r-RESPA tests with coulomb table
|
2020-06-29 00:59:01 -04:00 |
|
|
|
51174d4ad1
|
Merge pull request #2192 from rbberger/permission_check_update
Simplify permission check tool: git only stores executable bit
|
2020-06-26 19:34:17 -04:00 |
|
|
|
ec58267a71
|
update code owners
|
2020-06-26 19:16:35 -04:00 |
|
|
|
fd66f32a83
|
Merge pull request #2191 from akohlmey/simpler-add-fix-compute
Simplify adding fixes and computes from inside LAMMPS
|
2020-06-26 17:29:23 -04:00 |
|
|
|
21462ede4b
|
Simplify tool: git only stores executable bit
|
2020-06-26 17:03:10 -04:00 |
|
|
|
2c815bf3bb
|
fix formatting bug
|
2020-06-26 16:22:27 -04:00 |
|
|
|
91502b8bf6
|
more simplification
|
2020-06-26 16:22:19 -04:00 |
|
|
|
41d62b8b8b
|
update temp and press compute creation in temperature and similar fixes
|
2020-06-26 16:02:14 -04:00 |
|
|
|
a5651acb49
|
must not forget to generate compute ids and store them.
|
2020-06-26 15:42:37 -04:00 |
|
|
|
1ea0eca2a5
|
add convenience functions to modify to simplify creation of fixes and computes
|
2020-06-26 14:49:53 -04:00 |
|
|
|
7318dd06d3
|
simplify
|
2020-06-26 14:04:38 -04:00 |
|
|
|
05f310ef35
|
move misplaced neighbor list print log out output call
|
2020-06-26 14:04:32 -04:00 |
|
|
|
66271448ae
|
Merge pull request #2167 from Vsevak/master
Update GPU CMake and Makefile scripts for ROCm v3.5
|
2020-06-26 13:43:32 -04:00 |
|
|
|
f9a202288c
|
Add missing kmod package to AMD ROCm container
|
2020-06-26 13:09:16 -04:00 |
|
|
|
3c19a49605
|
Merge pull request #2190 from akohlmey/more-fmtlib-uses
Reduce use of local print buffers, simplify output handling with std::string and fmtlib
|
2020-06-26 12:08:46 -04:00 |
|
|
|
40b62e11b1
|
add comment requested by @sjplimp
|
2020-06-26 11:14:40 -04:00 |
|
|
|
bdb4cc561c
|
add update README files
|
2020-06-26 11:11:59 -04:00 |
|
|
|
74fc64395f
|
output summary simplifications
|
2020-06-26 10:54:25 -04:00 |
|
|
|
f56563c747
|
simplify output handling in Finish class
|
2020-06-26 08:04:07 -04:00 |
|
|
|
c4855d95e7
|
more use of utils::logmesg() and {fmt}
|
2020-06-26 07:23:22 -04:00 |
|
|
|
24c3f1f752
|
fix logic bug triggering failures to read files without UNITS: tag
|
2020-06-26 07:21:10 -04:00 |
|
|
|
d4148b1b80
|
set real units in cmap files
|
2020-06-26 07:20:42 -04:00 |
|
|
|
f2a4d12f7e
|
more output simplification with fmtlib, std::string, and utils::logmesg()
|
2020-06-25 23:48:17 -04:00 |
|
|
|
84ec2cc39b
|
simplify more code with std::string and fmtlib
|
2020-06-25 23:13:28 -04:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
