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5cef86d7b7
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add missing MPI call
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2020-07-07 21:37:33 -04:00 |
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8fbc8a7148
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make more use of fmtlib and replace fprintf with fputs where possible
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2020-07-07 21:34:34 -04:00 |
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c0f1472385
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use parenthesis to correct precedence
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2020-07-07 21:21:32 -04:00 |
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6e3e13f2a8
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remove unused variable
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2020-07-07 20:53:50 -04:00 |
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9a268da7de
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remove unneeded typecasts and use fmt::print() instead of fprintf()
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2020-07-07 20:53:42 -04:00 |
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4c67822e6b
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remove unneeded typecasts
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2020-07-07 20:27:01 -04:00 |
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e459ee8a58
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whitespace fixes
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2020-07-07 20:25:59 -04:00 |
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61e3b41908
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Merge pull request #2220 from lammps/doc-radians
clarify units for energy terms with angles
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2020-07-07 20:13:56 -04:00 |
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6239a579e8
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clarify units for energy terms with angles
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2020-07-07 15:19:17 -06:00 |
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416467a154
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update reset_mol_ids tests for the latest changes
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2020-07-07 17:14:54 -04:00 |
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fd95fc98c5
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add support for auto offset and singlezero option
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2020-07-07 17:14:29 -04:00 |
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d3853af4be
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add singlezero keyword to compute fragment/atom to give all single non-bonded atoms an ID of 0
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2020-07-07 17:13:43 -04:00 |
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12f62583f9
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whitespace cleanup
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2020-07-07 13:56:50 -04:00 |
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5c59f6af87
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Merge branch 'reset-molecules' of github.com:lammps/lammps into reset-molecules
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2020-07-07 13:48:25 -04:00 |
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88fc9360c0
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resolve conflicts
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2020-07-07 11:46:05 -06:00 |
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37d56a6bf6
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small cleanup in "deprecated" styles
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2020-07-07 13:40:15 -04:00 |
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955bff7c4e
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add body support, change bonus buf to 1d so can be variable length
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2020-07-07 11:34:30 -06:00 |
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94e9b3bc82
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rename reset_ids command to reset_atom_ids
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2020-07-07 13:32:00 -04:00 |
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7e140399db
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add (initial) testing for ellipsoid atom style
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2020-07-07 12:36:17 -04:00 |
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f16c6f40a7
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shape is converted from diameter to radius, so we have to scale back on writing
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2020-07-07 12:24:04 -04:00 |
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94d98b6aea
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no typecasts needed when outputting ubuf integers with fmtlib auto format
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2020-07-07 11:40:01 -04:00 |
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bdac1ae3e7
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add missing return statements
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2020-07-07 11:14:52 -04:00 |
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0944eda391
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final details for offset keyword added to reset_mol_ids
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2020-07-07 09:07:48 -06:00 |
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7870a89133
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added note to doc page
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2020-07-07 08:48:24 -06:00 |
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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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