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d6ebf3cd46
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Merge branch 'reset-molecules' of github.com:lammps/lammps into reset-molecules
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2020-07-07 08:38:03 -06:00 |
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fcc6ed3a58
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add offset option to reset_mol_ids command
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2020-07-07 08:37:48 -06:00 |
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169206790a
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small tweak
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2020-07-07 10:29:43 -04:00 |
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de7f02e48b
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fix typo
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2020-07-07 09:54:16 -04:00 |
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bb9ab025c1
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avoid exception when having a command fail due to an empty string
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2020-07-07 09:51:39 -04:00 |
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0b1443ed23
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add prototypes for exception handling functions
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2020-07-07 09:51:02 -04:00 |
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53d20c9ebc
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add missing symlink
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2020-07-06 21:44:39 -04:00 |
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960addcc2c
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simplify code string/fmtlib code some more
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2020-07-06 21:26:49 -04:00 |
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2351f99bef
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add (incomplete) tester for reset_mol_ids (with a little use of reset_ids, too)
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2020-07-06 21:26:11 -04:00 |
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89f0116eab
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fix communication data conversion bug corrupting bond list
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2020-07-06 21:12:55 -04:00 |
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7918919d30
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enable write_data for atom styles with bonus data
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2020-07-06 17:30:45 -06:00 |
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91a8df1903
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Modified files according to request
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2020-07-06 20:20:28 +01:00 |
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d37e943e8d
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refactor tester
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2020-07-06 14:12:50 -04:00 |
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836570ec26
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update docs
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2020-07-06 14:12:37 -04:00 |
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58cd6a160c
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Merge branch 'master' into reset-molecules
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2020-07-06 14:07:48 -04:00 |
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6bf329098e
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Merge pull request #2216 from ndtrung81/tersoff-gpu
Cleanup and bugfixes for some 3-body pair styles in the GPU package
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2020-07-06 13:35:12 -04:00 |
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a1011b606e
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new reset_mol_ids command
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2020-07-06 10:50:34 -06:00 |
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9e96b71703
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Merge pull request #2214 from akohlmey/kspace-tests
Add unit tests for some kspace styles and more pair styles
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2020-07-06 12:48:09 -04:00 |
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2977a8aa15
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Merge pull request #2211 from athomps/compute-mliap
Add compute style mliap to MLIAP package
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2020-07-06 12:47:41 -04:00 |
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d1b5b0a168
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Merge pull request #2210 from ohenrich/user-cgdna
Update of example input and log files
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2020-07-06 12:47:09 -04:00 |
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d768069cfe
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Merge pull request #2205 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2020-07-06 12:46:16 -04:00 |
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5d0800beef
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Merge pull request #2204 from rbberger/doc-changes
Documentation Changes: split pair_lj.rst
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2020-07-06 12:19:06 -04:00 |
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47d77530e2
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updated as requested by @sjplimp
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2020-07-06 11:45:16 -04:00 |
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022252dde0
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add a paragraph to the output howto explaining how ambiguity is resolved
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2020-07-06 11:13:23 -04:00 |
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9ec72d1406
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add tests for unknown commands, quit, and reset_timestep
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2020-07-06 10:26:04 -04:00 |
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f1abfe2411
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avoid segfault when calling the log command without arguments
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2020-07-06 10:25:37 -04:00 |
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461633e6f6
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add unit tests for the suffix, thermo, and timestep commands
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2020-07-06 00:11:13 -04:00 |
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83d58ba57d
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we may not use "suffix on" before a suffix is defined. switching back to a non-hybrid suffix must set suffix2 to NULL
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2020-07-06 00:10:43 -04:00 |
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1df59c4b95
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change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes
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2020-07-05 23:36:00 -04:00 |
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fe12ea2734
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simplify compute creation
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2020-07-05 22:46:48 -04:00 |
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134a2e8dd6
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use fmtlib and utils::logmesg() in fix msst
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2020-07-05 22:37:59 -04:00 |
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759797733d
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Generalized the variable and function names
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2020-07-05 18:58:32 -06:00 |
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a0157f8063
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use fmtlib consistently when writing data files
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2020-07-05 17:16:58 -04:00 |
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443cc4445e
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have compute property/atom output shape parameters as diameters not radii consistent with the manual
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2020-07-05 16:44:44 -04:00 |
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e2a07acb71
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add test for units command
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2020-07-05 13:20:23 -04:00 |
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ca24cd5006
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simplify tests for failures with a varyadic macro
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2020-07-05 12:48:52 -04:00 |
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ebfe7f68af
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More cleanup
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2020-07-05 00:20:28 -05:00 |
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c488e6208d
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Similar bug fixes to vashishta/gpu
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2020-07-04 23:52:32 -05:00 |
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69052fa337
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add test for lj/mdf
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2020-07-05 00:28:02 -04:00 |
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4dee43cc2d
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adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
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2020-07-05 00:10:47 -04:00 |
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84ded03e24
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add tests for some core-shell package pair styles
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2020-07-04 23:43:15 -04:00 |
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8f6e454522
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single functions for CORESHELL styles are not implemented
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2020-07-04 23:40:28 -04:00 |
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585466929f
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add tests for pppm/disp/tip4p and lj/long/tip4p/long
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2020-07-04 23:21:57 -04:00 |
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a314b40aa0
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skip testing broken pppm/disp/intel style
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2020-07-04 23:07:50 -04:00 |
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6e580bbdb5
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add tests for long-range dispersion styles
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2020-07-04 22:55:59 -04:00 |
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3f068f7671
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partial reformat, fix bug in single function
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2020-07-04 22:55:38 -04:00 |
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adacc7f2a4
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Similar bug fixes for tersoff/mod/gpu and tersoff/zbl/gpu; some cleanup for sw/gpu
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2020-07-04 19:08:55 -05:00 |
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11099bb3f7
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silence compiler warnings
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2020-07-04 19:23:06 -04:00 |
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2eec6c7f65
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exclude MSM tests when compiling with single precision
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2020-07-04 18:26:00 -04:00 |
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0461599d0a
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reduce base precision as required when running tests with pppm and FFT_SINGLE
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2020-07-04 18:13:55 -04:00 |
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