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e3b8563ed9
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correcting spelling errors
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2020-10-05 21:28:26 -06:00 |
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4baf60ffd1
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adding examples of the biquadratic pair_style and offset option
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2020-10-05 20:47:07 -06:00 |
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3147dd850c
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adding corrections to doc page
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2020-10-05 20:01:34 -06:00 |
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2d7494186c
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rerun all validations tests (modifed one)
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2020-10-05 19:37:24 -06:00 |
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208bd10480
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Merge branch 'exchange-biquadratic' of https://github.com/julient31/lammps into exchange-biquadratic
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2020-10-05 17:14:26 -06:00 |
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2825abb028
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Improved scripts validaton problems
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2020-10-05 17:13:54 -06:00 |
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1cb0b9dece
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- modified all pairs (if on rcut)
- clean KOKKOS from atom spin/kk (other PR)
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2020-10-05 17:11:53 -06:00 |
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e95bab1994
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Merge branch 'clean-master2' of github.com:julient31/lammps into exchange-biquadratic
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2020-10-05 13:38:37 -06:00 |
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0fb91ec755
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Merge pull request #2408 from akohlmey/lammps-shell
Add a LAMMPS shell tool as alternative to the LAMMPS executable for interactive use
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2020-10-05 14:42:23 -04:00 |
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d9f7ddfd6d
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Merge pull request #2409 from mrcdr/math_eigen_impl
PR to relate "math_eigen_impl.h" with an author
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2020-10-05 14:07:09 -04:00 |
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6933233c56
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add tests for the new library APIs
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2020-10-05 13:43:11 -04:00 |
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113db3ac73
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fold group specific query functions into the more generic ID query functions
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2020-10-05 13:41:12 -04:00 |
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68cca6d31a
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make warning about lack of exception handling more specific
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2020-10-05 12:51:42 -04:00 |
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bd206dca10
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simplify based on suggestions from @junghans
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2020-10-05 11:44:19 -04:00 |
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b6d333535c
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correct variable name
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2020-10-05 11:43:43 -04:00 |
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47e08f63ac
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Merge pull request #2406 from jrgissing/bond/react-rmsd_constraint_bugfix
bond/react: rmsd constraint bugfix
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2020-10-05 10:43:21 -04:00 |
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e08d905504
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make a small change to math_eigen_impl.h
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2020-10-05 22:32:15 +09:00 |
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d500ffa784
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implement handler for CTRL-C on windows.
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2020-10-04 16:42:29 -04:00 |
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f3b33ea0c6
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address spelling issues
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2020-10-04 14:10:35 -04:00 |
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d1e76068e8
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add new APIs to library docs
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2020-10-04 14:10:18 -04:00 |
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ffcd905bf1
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complete LAMMPS shell docs interation. Warn if exceptions are missing but don't fail
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2020-10-04 14:03:34 -04:00 |
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e360219a8a
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add readme and makefile for LAMMPS shell
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2020-10-04 12:28:01 -04:00 |
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e71806196f
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ignore LAMMPS shell history files
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2020-10-04 12:27:40 -04:00 |
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cc14bae240
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add LAMMPS shell to README
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2020-10-04 12:22:37 -04:00 |
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ecb5078ba7
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add signal handler to smoothly interrupt ongoing runs. non-windows only.
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2020-10-04 11:25:37 -04:00 |
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f1ed6a9782
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change word break characters to make direct variable expansion completion work
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2020-10-04 11:25:05 -04:00 |
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9353004e3e
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add APIs to determine of LAMMPS is running and to interrupt a run cleanly
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2020-10-04 11:23:49 -04:00 |
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2eb07f7427
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add expansions of IDs and references to IDs
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2020-10-04 06:02:14 -04:00 |
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9dfb715296
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add support for variable names to id introspection in library interface
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2020-10-04 06:01:26 -04:00 |
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b1cc9949e4
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include added introspection into docs
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2020-10-03 23:38:22 -04:00 |
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1988e4c24c
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add introspection for various kinds of IDs
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2020-10-03 23:38:02 -04:00 |
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c5514c0a36
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windows portability fix
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2020-10-03 22:02:13 -04:00 |
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4e8feff52c
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add support for building the LAMMPS shell in CMake
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2020-10-03 22:01:57 -04:00 |
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acf53ff55e
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add a few more context aware matcher functions
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2020-10-03 12:26:40 -04:00 |
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a2f7aae6db
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add API to query group names
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2020-10-03 12:26:17 -04:00 |
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01c85a3032
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correct embedded docs
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2020-10-03 12:25:56 -04:00 |
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b231fa8a16
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add completion for force style names
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2020-10-03 11:32:56 -04:00 |
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22cbac0b01
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initial version of LAMMPS shell. without build system support (yet).
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2020-10-03 09:49:35 -04:00 |
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946a49662f
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bond/react: rmsd constraint bugfix
previously, eligible reactions could have been temporarily prevented, at the edge of the box, in serial
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2020-10-02 18:43:35 -04:00 |
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121dc82f1b
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Merge branch 'clean-master2' of https://github.com/julient31/lammps into exchange-biquadratic
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2020-10-02 10:57:38 -06:00 |
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84c104641b
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adding offset option and doc
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2020-10-02 10:47:29 -06:00 |
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51d55aa036
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Merge pull request #2400 from akohlmey/code-analysis-fixes
A few more static code analysis fixes
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2020-10-01 18:32:50 -04:00 |
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2ea61b21f8
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fix small memory leaks
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2020-10-01 18:11:19 -04:00 |
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48c45767f9
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remove dead code
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2020-10-01 18:11:08 -04:00 |
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243a81e9d8
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must initialize eflag_atom and vflag_atom to zero in constructor
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2020-10-01 14:49:23 -04:00 |
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b94df09570
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Merge pull request #2398 from lammps/progguide-updates
Documentation updates plus a few small bugfixes
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2020-10-01 11:11:28 -04:00 |
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774ac8b2d9
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avoid overflow of per-local-atom computation
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2020-10-01 09:49:28 -04:00 |
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4a40a70870
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avoid overflow of timestep related computations
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2020-10-01 09:48:54 -04:00 |
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8c56f60939
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use bigint instead of int for timestep related variable functions to avoid overflows
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2020-10-01 09:35:45 -04:00 |
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ea3af3c2bc
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resolve delete/free() mismatch
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2020-10-01 09:34:38 -04:00 |
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