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3044d83c5e
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Update fix_bond_react.cpp
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2020-06-27 14:00:53 -06:00 |
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5be366bfae
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Update group.h
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2020-06-26 23:15:54 -06:00 |
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ac05bb7786
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Update fix_bond_react.cpp
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2020-06-26 22:48:49 -06:00 |
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62a7cd0693
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more accurate dummy variable name
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2020-06-26 22:15:31 -06:00 |
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e7f147a27b
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bond/react:group->assign convenient version
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2020-06-26 21:37:46 -06:00 |
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7f05c578f5
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add group::assign convenience version
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2020-06-26 21:36:12 -06:00 |
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77a6c7b7dc
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bond/react:new add_fix format
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2020-06-26 20:50:30 -06:00 |
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2c815bf3bb
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fix formatting bug
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2020-06-26 16:22:27 -04:00 |
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91502b8bf6
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more simplification
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2020-06-26 16:22:19 -04:00 |
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41d62b8b8b
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update temp and press compute creation in temperature and similar fixes
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2020-06-26 16:02:14 -04:00 |
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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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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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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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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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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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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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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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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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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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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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85097df2ba
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add unit conversion to pair style tersoff/mod and tersoff/mod/c
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2020-06-24 21:23:40 -04:00 |
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00332d299b
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add unit conversion support to pair style tersoff/table
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2020-06-24 21:05:00 -04:00 |
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db4cb2cb4f
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Merge pull request #2097 from jibril-b-coulibaly/patch-1
Correct ghost atoms bug in fix adapt
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2020-06-24 20:31:58 -04:00 |
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aa94d3f723
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Merge branch 'master' into pair-potential-file-unit-convert
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2020-06-24 20:24:51 -04:00 |
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fdf7282030
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simplify output creation
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2020-06-24 17:38:39 -04:00 |
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a7d2b792a8
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Merge branch 'master' into test-updates
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2020-06-24 17:25:55 -04:00 |
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5a2704efc2
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ensure that local per-thread storage is completely cleared in hybrid styles.
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2020-06-24 17:24:47 -04:00 |
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3e39b8c62d
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make sure class pointers are initialized to NULL and virial accumulator.
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2020-06-24 17:23:20 -04:00 |
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63eab6e6d8
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Merge branch 'master' into patch-1
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2020-06-24 10:09:05 -04:00 |
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