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f7bd07b3e6
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whitespace
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2021-09-18 17:03:03 -04:00 |
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c63d6ce790
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minor update
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2021-09-15 07:07:48 -05:00 |
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ee166cbe85
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remove extra white space
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2021-09-01 13:15:41 -05:00 |
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edfac22f39
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memory leak
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2021-08-28 15:56:14 -04:00 |
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2a06484511
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master2
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2021-08-20 10:53:04 -04:00 |
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9470a0eeb6
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clarified doc pages for fix property/atom and read_data
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2021-08-19 11:34:25 -06:00 |
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b124de3484
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-06-07 22:48:51 -04:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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d1941392d3
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disable clang-format for all existing .cpp files (for now)
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2021-05-05 23:53:38 -04:00 |
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a9ff9312d6
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Merge remote-tracking branch 'origin/master' into varargs-log-error-functions
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2021-04-28 18:13:31 -04:00 |
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7b1b57aa9b
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rename utils::fgets_trunc_nl() to utils::fgets_trunc()
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2021-04-27 18:32:51 -04:00 |
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15cff295c0
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change read_data to use new utility function
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2021-04-27 16:14:08 -04:00 |
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0beac58e21
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some file permissions
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2021-04-27 15:38:39 -04:00 |
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0d1270112f
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rebase
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2021-04-27 15:35:10 -04:00 |
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1e294111e7
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-04-27 14:46:33 -04:00 |
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18215ff3e7
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Merge remote-tracking branch 'origin/master' into more-unit-tests
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2021-04-26 14:48:14 -04:00 |
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6b04ebd617
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Merge branch 'master' into varargs-log-error-functions
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2021-04-26 13:27:58 -04:00 |
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e9e0bb71b6
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Use varargs version of Error:all() and Error::one() where applicable
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2021-04-25 21:30:51 -04:00 |
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7e7a448a08
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remove the old versions of the utility function and use the new
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2021-04-24 21:33:36 -04:00 |
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6943a3da35
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must check if file is readable before changes to internal data
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2021-04-24 07:12:45 -04:00 |
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d2cdb318ab
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apply new logmesg() overload to a bunch of cases.
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2021-04-21 23:38:45 -04:00 |
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b53822da46
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provide Command base class in command.h for deriving command styles from
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2021-04-13 17:47:00 -04:00 |
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1ca38db9df
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simplify and avoid temporary buffers when piping to/from gzip
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2021-04-07 23:26:21 -04:00 |
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2e86cb4176
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for atom style template number of bonds does not depend on newton_bond
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2021-03-30 15:33:11 -04:00 |
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e21c63192a
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relax a requirement
relax requirement that all labels for all interactions must be defined
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2021-03-20 22:58:52 -04:00 |
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b9bc226e39
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save style names alongside the classes when using read_data nocoeff
this fixes #2673
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2021-03-19 10:06:02 -04:00 |
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42895ac6df
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Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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5d5fc4a04d
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simplify by using utils::strdup()
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2021-03-16 08:56:52 -04:00 |
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8c4918457f
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consistently compare atom->molecular against enumerator constants
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2021-03-14 01:25:22 -05:00 |
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e6def05178
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refactor parse_coeffs() function to avoid calling strtok()
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2021-03-13 18:09:36 -05:00 |
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882b221a17
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rename arg,narg,maxarg to avoid shadowing in command() function
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2021-03-13 17:35:49 -05:00 |
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ffa46ad951
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preempt some read/write data file bugs
currently, require all type labels (for all interactions) to be defined, if any are, when reading data files
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2021-01-31 20:44:19 -05:00 |
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4f219a94aa
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nolabel for write_data
also bug fixes
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2021-01-31 16:37:09 -05:00 |
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b92adfaf6f
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pointer and style issues
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2021-01-31 14:59:10 -05:00 |
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8e255f619b
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compiler issues
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2021-01-29 19:12:26 -05:00 |
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797555b5ce
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toward multiple maps
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2021-01-28 23:44:02 -05:00 |
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a0c4fac428
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assume type labels begin with letter
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2021-01-19 22:56:06 -05:00 |
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739dc46fab
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type labels: restart support
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2021-01-19 21:52:22 -05:00 |
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e138cf2476
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add labelmap command
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2021-01-15 21:46:40 -05:00 |
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d7fb74f0be
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multi-data-file support for bond, angles, diheddral, impropers
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2021-01-11 16:00:37 -05:00 |
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03b697a6e0
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labels: introduce framework for multiple data files
subsequent data files merge types with first
starting with support for selected atom types sections, will attach small example to PR
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2021-01-08 23:22:19 -05:00 |
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73968fb4d8
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prepare for multiple data files
not yet tested
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2021-01-07 20:15:25 -05:00 |
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48e1d202fe
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refactor to use read_data local lmap
also add errors to enforce order of read_data sections
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2021-01-07 10:37:24 -05:00 |
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fef2d178e4
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use vector<string> for type label arrays
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2020-12-17 14:21:42 -05:00 |
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bc32dfb480
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refactor into label_map class
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2020-12-16 23:07:58 -05:00 |
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a0911b7563
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read_data: add bond, etc. label sections
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2020-12-16 17:00:05 -05:00 |
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af1e96c6df
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generalize read typelabel function
will greatly reduce code # of lines
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2020-12-16 12:43:17 -05:00 |
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e4c7ec6933
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read_data: add atomtypelabels section
type labels for atoms
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2020-12-16 12:26:31 -05:00 |
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955da06aca
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avoid segfaults with non-template atoms when reading data files
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2020-10-26 23:02:24 -04:00 |
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adf74b3a22
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use https://lammps.sandia.gov based URLs consistently
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2020-10-21 16:45:30 -04:00 |
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