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1ba77e1629
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apply utils::logical() in more places
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2021-09-21 14:15:02 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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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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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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a47df02f79
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modernize
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2021-09-16 00:54:46 -04:00 |
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36b3ee32a4
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simplify
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2021-09-15 16:46:33 -04:00 |
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1fdba7280e
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small optimization
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2021-09-15 15:14:52 -04:00 |
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e1e13a9563
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remove extra white space
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2021-09-01 12:54:57 -05:00 |
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f4634511fd
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minor
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2021-09-01 12:34:36 -05:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -06:00 |
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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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034c337aaf
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reformat
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2021-07-16 12:05:45 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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1dc25b0e10
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rename USER-OMP to OPENMP
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2021-06-29 17:48:22 -04:00 |
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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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0beac58e21
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some file permissions
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2021-04-27 15:38:39 -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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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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fe063b27c7
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silence compiler warnings
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2021-04-23 15:51:16 -04:00 |
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2e5079371a
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must delete command explicitly now
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2021-04-14 07:26:34 -04:00 |
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75579fc100
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take advantage of having the common Command base class to unify code paths
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2021-04-14 07:05:00 -04:00 |
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c16e4f241f
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replace "leaky" call to putenv() with setenv() on non-windows platforms
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2021-04-09 20:37:01 -04:00 |
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a69c5a5cae
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fix bugs in shell putenv and getenv style variables. add more unit tests.
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2021-04-09 20:19:04 -04:00 |
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0b73ab96d2
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avoid replicated code, consolidate variables and element mapping
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2021-03-27 12:09:36 -04:00 |
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5ba57fdd44
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forgot to delete this line
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2021-03-17 00:21:40 -04:00 |
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2dc0b70575
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simplify some more code by using utils::strdup()
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2021-03-17 00:10:01 -04:00 |
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423772b1fa
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avoid strtok() when processing the "partition" command
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2021-03-11 06:46:40 -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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2ee6e8f582
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more docs
also, relax I <= J requirement for pair_coeff, as 'required' by type labels
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2021-01-30 21:22:49 -05:00 |
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e3a6afe1ab
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labelmap map/assign docs
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2021-01-29 23:38:25 -05:00 |
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f6fe554b47
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basic support for auxiliary label maps
can be created with labelmap via mapID keyword
referenced like mymapID::C
where C is an atom type, for example
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2021-01-29 22:38:33 -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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0b4256e67a
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valid numeric type strings can include *
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2021-01-26 22:55:19 -05:00 |
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a119164496
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add utf-8 check, substitution, and warning to Input::parse() function
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2021-01-25 20:53:59 -05:00 |
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5d2e3b3ecb
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direct support for coeff commands
pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
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2021-01-25 20:08:25 -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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96fa85f61c
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alternate implementation of pair/only option (for KOKKOS and GPU)
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2020-12-17 22:39:36 -05:00 |
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371b1a80e3
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add support for '-in none' for multi-partition runs from the library interface
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2020-11-19 18:58:21 -05:00 |
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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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26ad664079
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Avoid string duplication and remove memory leak
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2020-09-25 13:44:28 -04:00 |
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0f6a34775c
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Merge branch 'master' into symbolic-atom-constants
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2020-09-15 17:44:31 -04:00 |
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618b08dcfc
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Merge branch 'master' into symbolic-atom-constants
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2020-09-15 14:58:13 -04:00 |
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326d9f398c
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Merge branch 'master' into iss2345
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2020-09-15 14:06:16 -04:00 |
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