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21734 Commits

Author SHA1 Message Date
Richard Berger 21462ede4b
Simplify tool: git only stores executable bit 2020-06-26 17:03:10 -04:00
Axel Kohlmeyer 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
Richard Berger f9a202288c
Add missing kmod package to AMD ROCm container 2020-06-26 13:09:16 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 40b62e11b1
add comment requested by @sjplimp 2020-06-26 11:14:40 -04:00
Axel Kohlmeyer bdb4cc561c
add update README files 2020-06-26 11:11:59 -04:00
Axel Kohlmeyer 74fc64395f
output summary simplifications 2020-06-26 10:54:25 -04:00
Axel Kohlmeyer f56563c747
simplify output handling in Finish class 2020-06-26 08:04:07 -04:00
Axel Kohlmeyer c4855d95e7
more use of utils::logmesg() and {fmt} 2020-06-26 07:23:22 -04:00
Axel Kohlmeyer 24c3f1f752
fix logic bug triggering failures to read files without UNITS: tag 2020-06-26 07:21:10 -04:00
Axel Kohlmeyer d4148b1b80
set real units in cmap files 2020-06-26 07:20:42 -04:00
Axel Kohlmeyer f2a4d12f7e
more output simplification with fmtlib, std::string, and utils::logmesg() 2020-06-25 23:48:17 -04:00
Axel Kohlmeyer 84ec2cc39b
simplify more code with std::string and fmtlib 2020-06-25 23:13:28 -04:00
Axel Kohlmeyer e4a3a518f7
more use of fmtlib and std::string 2020-06-25 22:50:38 -04:00
Axel Kohlmeyer 4816c5c7cc
simplify 2020-06-25 21:13:22 -04:00
Axel Kohlmeyer 3c78ad0a70
make more use of std::string and fmtlib where beneficial 2020-06-25 21:13:14 -04:00
Axel Kohlmeyer 8caa3e188c
remove debug code 2020-06-25 21:11:39 -04:00
Axel Kohlmeyer d46a1254e4
remove non-ASCII characters. 2020-06-25 21:11:32 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 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
Richard Berger e6b3611c2d
Update ROCm container to version 3.5 2020-06-25 19:05:28 -04:00
Axel Kohlmeyer 284efadf9b
adjust USER-QTB examples to match more closely with LAMMPS' style. add log files. 2020-06-25 17:22:16 -04:00
Axel Kohlmeyer d926274911
Merge branch 'qtb_example' of github.com:stanmoore1/lammps into pair-potential-file-unit-convert 2020-06-25 17:06:38 -04:00
Axel Kohlmeyer 0fc87dff1a
add conversion support to eam variants for KOKKOS 2020-06-25 17:03:17 -04:00
Axel Kohlmeyer b665ca3bd9
apply the same clamping of "p" to eam/opt that is used in eam 2020-06-25 16:44:08 -04:00
Axel Kohlmeyer d9f07cef25
document automatic unit conversion with units and pair_coeff commands 2020-06-25 16:05:20 -04:00
Axel Kohlmeyer c989db60a7
refactor EAM family of potentials to convert the potential data and leave compute functions alone 2020-06-25 15:48:46 -04:00
Axel Kohlmeyer cd6de39319
whitespace 2020-06-25 15:35:25 -04:00
Stan Moore a519ff2909 Fix broken QTB examples 2020-06-25 13:02:02 -06:00
Axel Kohlmeyer 29b0ca8ad9
fix bug in OPT package pair style tester 2020-06-25 14:21:50 -04:00
Axel Kohlmeyer f9be8b3aa0
add missing factor for EAM in OPT package 2020-06-25 14:21:35 -04:00
Axel Kohlmeyer 9e08a739b5
add unit conversion test files for styles with conversion in the compute function 2020-06-25 12:28:06 -04:00
Axel Kohlmeyer 4824c4608c
add unit conversion checking support to Force::open_potential() 2020-06-25 12:22:29 -04:00
Axel Kohlmeyer 3c9b40a31a
add transparent unit conversion for most of the EAM family of potentials 2020-06-25 11:13:52 -04:00
Axel Kohlmeyer ec057e313f
add warning message when unit conversion is enabled 2020-06-25 10:46:52 -04:00
Axel Kohlmeyer 6420ccafa2
fix bugs with not properly detecting/selecting unit conversions 2020-06-25 10:31:09 -04:00
Vsevak 496bd55dc9 Fix lj/cut/tip4p/long/gpu virial 2020-06-25 17:30:51 +03:00
Axel Kohlmeyer 22d8d0d0b0
add tests for potential file reader and untils functions 2020-06-25 08:00:04 -04:00
Axel Kohlmeyer 3bb3037b55
fix typo 2020-06-25 07:59:40 -04:00
Axel Kohlmeyer 2acf71c3e2
add unit conversion to table pair style 2020-06-25 04:31:34 -04:00
Axel Kohlmeyer c6b16577f6
add conversion to pair styles tersoff/zbl and tersoff/zbl/omp 2020-06-25 03:46:15 -04:00
Axel Kohlmeyer 43276c8387
add unit conversion to vashishta pair style 2020-06-24 22:06:24 -04:00
Axel Kohlmeyer b0319c2e70
fix missing newline in thermo output. 2020-06-24 21:47:27 -04:00
Axel Kohlmeyer 85097df2ba
add unit conversion to pair style tersoff/mod and tersoff/mod/c 2020-06-24 21:23:40 -04:00
Axel Kohlmeyer 00332d299b
add unit conversion support to pair style tersoff/table 2020-06-24 21:05:00 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 361f636700
add support for passing arguments via environment variable 2020-06-24 20:29:23 -04:00
Axel Kohlmeyer aa94d3f723
Merge branch 'master' into pair-potential-file-unit-convert 2020-06-24 20:24:51 -04:00
Axel Kohlmeyer 22c88b80dc
Merge pull request #2182 from akohlmey/test-updates 
Test program updates and related changes
 2020-06-24 20:12:33 -04:00
Axel Kohlmeyer fdf7282030
simplify output creation 2020-06-24 17:38:39 -04:00