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e5877d8aa9
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More explicit code in simple case
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2021-04-17 11:04:38 -04:00 |
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b15a813a59
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Avoid manual new / delete[] in AtomVec::Method
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2021-04-15 18:46:59 -04:00 |
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7300e5c4bd
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Use C++ for AtomVec::Method
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2021-04-15 18:33:21 -04:00 |
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91dfc6875b
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Silence compiler warnings about unused variables
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2021-04-14 17:02:12 -04:00 |
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f07fa3d266
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Merge pull request #2704 from rbberger/compress_package
More refactoring of COMPRESS package
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2021-04-12 23:01:35 -04:00 |
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dba3cce883
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Make dump xyz/gz, xyz/zstd compatible to 'buffer no' option
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2021-04-12 20:03:58 -04:00 |
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47814292a1
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Make dump cfg/gz, cfg/zstd compatible to 'buffer no' option
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2021-04-12 19:57:27 -04:00 |
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9bc353e5bd
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Merge pull request #2585 from tc387/charge_regulation2
Add fix charge/regulation to MC package
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2021-04-12 18:49:03 -04:00 |
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0ca9f2e8a0
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Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
USER-PACE pair_style integration into LAMMPS
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2021-04-12 17:05:40 -04:00 |
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f1e5d11151
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add LAMMPS distribution header
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2021-04-12 14:52:53 -04:00 |
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04248c2ccd
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finalize CMake build docs
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2021-04-12 14:52:35 -04:00 |
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ee38452f14
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fix bug causing a failed download when using cmake -B <dir>
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2021-04-12 14:52:17 -04:00 |
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869fe5a2e1
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Merge pull request #2702 from akohlmey/pair-hybrid-scaled
New pair style hybrid/scaled
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2021-04-12 14:04:17 -04:00 |
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3925bcc1de
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apply requested changes do pair style hybrid doc
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2021-04-12 13:41:38 -04:00 |
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82e1c4fb12
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silence compiler warnings
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2021-04-12 10:25:39 -04:00 |
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65ba022c2a
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simplify
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2021-04-12 10:25:24 -04:00 |
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a572142e6f
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fix inconsistent new/delete
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2021-04-12 10:25:10 -04:00 |
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0c79673d93
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make fix charge/regulation compatible with USER-INTEL package
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2021-04-12 10:14:31 -04:00 |
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9658b8e645
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move fix charge/regulation to MC package (examples stay in place for now)
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2021-04-12 10:05:52 -04:00 |
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0c2fc07cc5
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add USER-OMP version of pair style coul/cut/global
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2021-04-12 10:00:52 -04:00 |
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bc25fa8268
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full integration into documentation build system
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2021-04-12 09:59:02 -04:00 |
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e95cbf618b
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Merge branch 'master' into charge_regulation2
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2021-04-12 09:55:15 -04:00 |
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7d95943b7e
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increased bin size in example input file to avoid dangerous builds
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2021-04-12 01:46:39 -05:00 |
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d81f03706c
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Added an example using real units.
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2021-04-12 01:30:36 -05:00 |
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d88cf587b2
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add pair style coul/cut/global and fix restart/data bugs in coul/cut
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2021-04-10 00:25:00 -04:00 |
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ec6e2d35cb
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complete update of the hybrid documentation for hybrid/scaled
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2021-04-09 22:50:51 -04:00 |
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0d325f2221
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error out when scale factor variables do not exist
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2021-04-09 22:50:16 -04:00 |
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0496fd27db
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reorder include files
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2021-04-09 22:49:25 -04:00 |
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0628bb89ce
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Merge branch 'master' into pair-hybrid-scaled
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2021-04-09 22:21:16 -04:00 |
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9b78426eba
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Merge pull request #2703 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2021-04-09 22:20:35 -04:00 |
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96f59a58d3
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be a little more paranoid about avoiding memory leakage
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2021-04-09 21:53:18 -04:00 |
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7a2910f05f
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must have num == 2 for getenv style variables
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2021-04-09 21:44:34 -04:00 |
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552d13b9e4
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print message only on MPI rank 0
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2021-04-09 21:43:02 -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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e5ee210f58
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Make dump atom/gz, atom/zstd compatible to 'buffer no' option
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2021-04-09 18:02:55 -04:00 |
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242881af55
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Make dump custom/gz, custom/zstd compatible to 'buffer no' option
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2021-04-09 17:46:59 -04:00 |
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234c755507
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Add missing types in dump local
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2021-04-09 17:21:33 -04:00 |
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511f64fde4
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Update dump custom/gz
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2021-04-09 16:36:30 -04:00 |
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c17ee12989
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Update dump xyz/gz
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2021-04-09 15:57:17 -04:00 |
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eb3cddb028
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Update docs to include format support in dump local variants
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2021-04-09 15:46:18 -04:00 |
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cf41ea6faf
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Update dump local and local/gz
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2021-04-09 15:42:28 -04:00 |
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d19cd8fb11
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Fix test
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2021-04-09 14:49:45 -04:00 |
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dc71d80306
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Add dump local tests
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2021-04-09 14:49:07 -04:00 |
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5c9a5ba8ac
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Add missing code to allow customized formatting in dump local
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2021-04-09 14:48:38 -04:00 |
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e0e031aa43
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Correct dump_modify example in docs
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2021-04-09 13:38:18 -04:00 |
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77de0273be
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Fix typo
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2021-04-09 12:37:14 -04:00 |
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2682663df6
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Use GzFileWriter in dump cfg/gz
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2021-04-09 11:41:45 -04:00 |
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ded22bf8bc
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Minor changes to dump_atom_gz/dump_atom_zstd
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2021-04-09 11:36:10 -04:00 |
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7b53ce572c
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Merge branch 'master' into compress_package
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2021-04-09 10:58:39 -04:00 |
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