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e4c77f047f
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document COLVARS_LEPTON flag to CMake configuration
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2019-10-16 16:19:12 -04:00 |
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4aa47386ea
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make handling of (temporary) C++11 check disabling define behave consistent across CMake versions
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2019-10-15 18:42:59 -04:00 |
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45e8a41704
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document support for r-RESPA in pair style zero
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2019-10-15 17:34:37 -04:00 |
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b9727e0dfa
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add support for single() and r-RESPA to pair style zero
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2019-10-15 17:22:27 -04:00 |
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f3b2ec80af
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add false positives and correct spelling to have a clean spellcheck run on centos 7
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2019-10-15 16:56:23 +02:00 |
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faf5ded721
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fix formatting and include example for setting compiler flags to enable C++11
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2019-10-15 16:55:51 +02:00 |
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9a3824bfc1
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add SNAP to "most" preset, since it seems to be used more frequently these days
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2019-10-15 16:55:10 +02:00 |
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6b197057ed
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one more line of dead code
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2019-10-14 16:52:03 +02:00 |
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31aa68db31
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remove unused variables and reduce unused parameter warnings
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2019-10-14 16:42:21 +02:00 |
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4fca2f1f1d
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fix "implicit fallthrough" warnings
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2019-10-14 16:41:12 +02:00 |
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661238f627
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try to fix code processing norms for minimizers that looked incorrect
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2019-10-14 16:40:24 +02:00 |
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29f2569ee2
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correct prototype for -DLAMMPS_SMALLBIG (bigint == int only for -DLAMMPS_SMALLSMALL)
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2019-10-14 16:38:38 +02:00 |
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2b8f300ce8
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Merge pull request #1713 from jrgissing/bond/react-angle-constraints
Bond/react: angle constraints bugfix
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2019-10-11 14:48:56 +02:00 |
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4804acbb9b
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angle constraint bugfix
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2019-10-09 21:17:39 -06:00 |
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01f8071865
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Merge pull request #56 from lammps/master
rebase
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2019-10-09 21:08:55 -06:00 |
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6e244bc8dc
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Merge pull request #1631 from jibril-b-coulibaly/patch-2
Bug fixes for pair style granular
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2019-10-09 14:14:48 +02:00 |
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0cf60d0c62
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Merge pull request #1709 from lammps/units-example
New example/UNITS dir
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2019-10-09 13:28:30 +02:00 |
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f2840176b3
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clarified the README
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2019-10-08 18:14:32 -06:00 |
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945f903683
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added an examples/UNITS dir
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2019-10-08 18:02:21 -06:00 |
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e77e286d95
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Merge pull request #1707 from charlessievers/lammps_gjf
Lammps gjf small updates
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2019-10-08 23:06:36 +02:00 |
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0e10fbb133
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Merge pull request #1690 from charlessievers/third_order
Added third order, added documentation, took out extraneous lines, ad…
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2019-10-08 21:57:15 +02:00 |
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9b15f4e2dc
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Added the change to langevin gjf documentation
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2019-10-08 12:47:30 -07:00 |
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4f57332a89
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Merge pull request #1706 from TOFarmer/create_bonds_improper
Add single/improper to create_bonds
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2019-10-08 21:40:31 +02:00 |
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23b21a82b5
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Merge pull request #1699 from akohlmey/collected-small-changes
Collected small changes for next patch release
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2019-10-08 21:39:55 +02:00 |
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b13be8f953
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Merge branch 'master' into lammps_gjf
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2019-10-08 12:21:29 -07:00 |
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bd269ac59c
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Merge branch 'master' of https://github.com/lammps/lammps
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2019-10-08 12:16:59 -07:00 |
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fe9f7f4d8d
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Merge pull request #1693 from stanmoore1/kk_snap_opt
Port more SNAP optimizations to the KOKKOS Package
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2019-10-08 14:55:02 +02:00 |
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ac8f2e431e
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fix a few cut-n-paste issues
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2019-10-08 14:49:20 +02:00 |
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cf11e4be3c
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Added documentation for single/improper
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2019-10-08 11:51:19 +01:00 |
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b8b07061d4
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Added function for creating an improper using single/improper
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2019-10-08 10:46:27 +01:00 |
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1f372e27e9
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initialize/reset more unallocated pointer variables to NULL
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2019-10-08 02:41:35 -04:00 |
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ac82f78667
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do not reset box (i.e. apply shrink-wrapping) for systems without atoms
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2019-10-08 02:40:08 -04:00 |
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63c1ffd605
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Clean up langevin gjf documentation, fixed potential langevin gjf bugs
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2019-10-07 19:41:17 -07:00 |
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7794304f88
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Merge branch 'master' of https://github.com/lammps/lammps
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2019-10-07 18:22:27 -07:00 |
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85d62e4f57
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Merge branch 'master' of https://github.com/charlessievers/lammps
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2019-10-07 17:50:55 -07:00 |
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80610d82df
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2019-10-07 18:57:44 +02:00 |
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178ca78dd9
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add TODO comment for experimental and thus currently undocumented CMake option
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2019-10-07 18:57:28 +02:00 |
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8c063343a1
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Merge branch 'master' into collected-small-changes
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2019-10-07 18:54:33 +02:00 |
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edda8a4d07
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Merge pull request #1688 from junghans/external_kokkos
cmake: allow to build against an external libkokkos
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2019-10-07 18:25:17 +02:00 |
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22df08f01b
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Merge branch 'master' of github.com:lammps/lammps into kk_snap_opt
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2019-10-07 08:58:09 -06:00 |
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9fc32f5f3f
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small update to naming conventions
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2019-10-05 12:38:28 -04:00 |
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65edb2a601
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Merge pull request #1598 from alxvov/OSO
Adding the conjugate gradient algorithm and L-BFGS to the SPIN package
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2019-10-05 14:11:17 +02:00 |
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043606d351
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Merge pull request #1701 from athomps/neigh_check_distance_box
Fixed error in neighbor distance check for box dimensions
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2019-10-05 14:10:03 +02:00 |
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ed467d8867
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Merge branch 'master' of github.com:alxvov/lammps into OSO
- solved conflict in doc/src/fix_nve_spin.txt
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2019-10-04 08:56:49 -06:00 |
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ed5678d646
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Merge pull request #1673 from charlessievers/lammps_gjf
Lammps fix langevin updates for gjf option
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2019-10-04 10:02:46 +02:00 |
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a102d2343e
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Merge pull request #1692 from julient31/restart-correction
Bug correction in the SPIN package, and fix nve/spin option modification
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2019-10-04 09:55:40 +02:00 |
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ed87faec17
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Merge pull request #1697 from jrgissing/bond/react-angle-constraints
Bond/react: angle constraints
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2019-10-04 09:54:23 +02:00 |
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d117ed2b14
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remove unnecessary operations. calloc only if rho is positive
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2019-10-03 22:14:15 +00:00 |
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747bfa31f2
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apply changes suggested by Andrew Santos
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2019-10-03 18:31:42 +02:00 |
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6580700943
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print C++ standard in use message with help page and "info config" command
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2019-10-03 17:21:20 +02:00 |
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