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a5651acb49
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must not forget to generate compute ids and store them.
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2020-06-26 15:42:37 -04:00 |
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1ea0eca2a5
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add convenience functions to modify to simplify creation of fixes and computes
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2020-06-26 14:49:53 -04:00 |
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7318dd06d3
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simplify
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2020-06-26 14:04:38 -04:00 |
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05f310ef35
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move misplaced neighbor list print log out output call
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2020-06-26 14:04:32 -04:00 |
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66271448ae
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Merge pull request #2167 from Vsevak/master
Update GPU CMake and Makefile scripts for ROCm v3.5
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2020-06-26 13:43:32 -04:00 |
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f9a202288c
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Add missing kmod package to AMD ROCm container
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2020-06-26 13:09:16 -04:00 |
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3c19a49605
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Merge pull request #2190 from akohlmey/more-fmtlib-uses
Reduce use of local print buffers, simplify output handling with std::string and fmtlib
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2020-06-26 12:08:46 -04:00 |
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40b62e11b1
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add comment requested by @sjplimp
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2020-06-26 11:14:40 -04:00 |
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bdb4cc561c
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add update README files
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2020-06-26 11:11:59 -04:00 |
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74fc64395f
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output summary simplifications
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2020-06-26 10:54:25 -04:00 |
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f56563c747
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simplify output handling in Finish class
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2020-06-26 08:04:07 -04:00 |
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c4855d95e7
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more use of utils::logmesg() and {fmt}
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2020-06-26 07:23:22 -04:00 |
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24c3f1f752
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fix logic bug triggering failures to read files without UNITS: tag
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2020-06-26 07:21:10 -04:00 |
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d4148b1b80
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set real units in cmap files
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2020-06-26 07:20:42 -04:00 |
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f2a4d12f7e
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more output simplification with fmtlib, std::string, and utils::logmesg()
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2020-06-25 23:48:17 -04:00 |
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84ec2cc39b
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simplify more code with std::string and fmtlib
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2020-06-25 23:13:28 -04:00 |
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e4a3a518f7
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more use of fmtlib and std::string
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2020-06-25 22:50:38 -04:00 |
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4816c5c7cc
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simplify
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2020-06-25 21:13:22 -04:00 |
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3c78ad0a70
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make more use of std::string and fmtlib where beneficial
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2020-06-25 21:13:14 -04:00 |
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8caa3e188c
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remove debug code
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2020-06-25 21:11:39 -04:00 |
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d46a1254e4
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remove non-ASCII characters.
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2020-06-25 21:11:32 -04:00 |
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79c0dda0d6
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Merge pull request #2187 from Vsevak/tip4p_pressure_fix
Fix virial computation in GPU accelerated TIP4P
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2020-06-25 20:42:48 -04:00 |
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a02f8f8e6e
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remove jalloy
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2020-06-25 17:26:18 -07:00 |
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d55a061286
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Merge pull request #2183 from akohlmey/pair-potential-file-unit-convert
Transparently convert supported potential files from metal to real units
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2020-06-25 19:31:52 -04:00 |
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e6b3611c2d
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Update ROCm container to version 3.5
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2020-06-25 19:05:28 -04:00 |
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cfa12bc1cf
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Merge remote-tracking branch 'origin' into compute-mliap
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2020-06-25 16:33:51 -06:00 |
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284efadf9b
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adjust USER-QTB examples to match more closely with LAMMPS' style. add log files.
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2020-06-25 17:22:16 -04:00 |
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d926274911
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Merge branch 'qtb_example' of github.com:stanmoore1/lammps into pair-potential-file-unit-convert
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2020-06-25 17:06:38 -04:00 |
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0fc87dff1a
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add conversion support to eam variants for KOKKOS
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2020-06-25 17:03:17 -04:00 |
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b665ca3bd9
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apply the same clamping of "p" to eam/opt that is used in eam
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2020-06-25 16:44:08 -04:00 |
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d9f07cef25
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document automatic unit conversion with units and pair_coeff commands
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2020-06-25 16:05:20 -04:00 |
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c989db60a7
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refactor EAM family of potentials to convert the potential data and leave compute functions alone
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2020-06-25 15:48:46 -04:00 |
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cd6de39319
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whitespace
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2020-06-25 15:35:25 -04:00 |
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a519ff2909
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Fix broken QTB examples
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2020-06-25 13:02:02 -06:00 |
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15b8f855b4
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Add workaround in Kokkos pair_snap for gcc compiler bug
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2020-06-25 12:29:24 -06:00 |
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29b0ca8ad9
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fix bug in OPT package pair style tester
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2020-06-25 14:21:50 -04:00 |
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f9be8b3aa0
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add missing factor for EAM in OPT package
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2020-06-25 14:21:35 -04:00 |
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9e08a739b5
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add unit conversion test files for styles with conversion in the compute function
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2020-06-25 12:28:06 -04:00 |
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4824c4608c
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add unit conversion checking support to Force::open_potential()
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2020-06-25 12:22:29 -04:00 |
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3c9b40a31a
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add transparent unit conversion for most of the EAM family of potentials
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2020-06-25 11:13:52 -04:00 |
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ec057e313f
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add warning message when unit conversion is enabled
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2020-06-25 10:46:52 -04:00 |
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6420ccafa2
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fix bugs with not properly detecting/selecting unit conversions
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2020-06-25 10:31:09 -04:00 |
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496bd55dc9
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Fix lj/cut/tip4p/long/gpu virial
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2020-06-25 17:30:51 +03:00 |
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22d8d0d0b0
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add tests for potential file reader and untils functions
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2020-06-25 08:00:04 -04:00 |
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3bb3037b55
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fix typo
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2020-06-25 07:59:40 -04:00 |
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6ec3aac3f0
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extra return value
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2020-06-25 13:32:13 +02:00 |
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2acf71c3e2
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add unit conversion to table pair style
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2020-06-25 04:31:34 -04:00 |
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c6b16577f6
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add conversion to pair styles tersoff/zbl and tersoff/zbl/omp
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2020-06-25 03:46:15 -04:00 |
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43276c8387
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add unit conversion to vashishta pair style
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2020-06-24 22:06:24 -04:00 |
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b0319c2e70
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fix missing newline in thermo output.
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2020-06-24 21:47:27 -04:00 |
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