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9c937113fd
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use strtoll() and strtod() instead of atoi(), atol(), atoll() and atof()
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2024-07-29 14:45:43 -04:00 |
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84edc5ac81
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correct documentation
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2024-07-29 00:04:31 -04:00 |
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4a2901bd5e
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temporarily remove non-compiling KOKKOS sources
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2024-07-28 20:46:44 -04:00 |
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4f46b07d35
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make more similar to pair style sw/kk
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2024-07-28 16:22:46 -04:00 |
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b9b62822ee
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add missing "override" property
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2024-07-28 16:00:57 -04:00 |
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3654f822f3
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-07-28 03:31:08 -04:00 |
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122e9176e7
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Merge pull request #4240 from akohlmey/more-typelabel-support
Add some more typelabel support
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2024-07-28 03:30:36 -04:00 |
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45795acdbf
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import bugfix for dihedral style charmmfsw from PR #4190. Test passes.
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2024-07-28 03:28:59 -04:00 |
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06563b8255
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-07-26 22:48:26 -04:00 |
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e7d338573f
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Merge branch 'develop' into spica-kk
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2024-07-26 19:10:46 -04:00 |
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cabde6549e
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add backward compatibility with inputs created before the rename of SDK to SPICA
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2024-07-26 19:08:59 -04:00 |
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06767886de
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Merge branch 'develop' into collected-small-fixes
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2024-07-26 18:32:49 -04:00 |
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e317c18e1e
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whitespace
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2024-07-26 12:57:22 -06:00 |
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ce42418efc
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Merge branch 'lammps:develop' into kk_hybrid_topo_a-d-i
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2024-07-26 12:56:27 -06:00 |
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c343287f2c
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add conditional typelabel support
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2024-07-25 21:15:16 -04:00 |
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1a034af7d5
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fix logic bug
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2024-07-25 21:14:38 -04:00 |
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26503c948a
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improve detection of triclinic box trajectory files
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2024-07-25 16:59:41 -04:00 |
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ff27bb8865
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add missing space
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2024-07-25 16:59:13 -04:00 |
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590c7dcf8f
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Merge branch 'lammps:develop' into spica-kk
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2024-07-25 13:54:44 -04:00 |
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13fabe445e
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add check to detect whether there are overlaps between type labels and fix shake keywords
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2024-07-25 09:07:23 -04:00 |
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a278a6f951
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restore original fix shake code
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2024-07-25 09:02:47 -04:00 |
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e844ce3ddf
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re-align ReaxFF OpenMP version of ValidateLists with serial version
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2024-07-25 08:48:43 -04:00 |
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90291a9b3a
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Merge pull request #4237 from Yi-FanLi/pimd_langevin_lj
fix pimd/langevin: improve usage of lj reduced units
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2024-07-24 18:58:12 -04:00 |
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1c42a06f1b
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use enums instead of numbers.
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2024-07-24 15:59:55 -04:00 |
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93bab0cfcc
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simplify parser for fix shake/rattle options and add typelabel support
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2024-07-24 10:40:59 -04:00 |
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20fb6a4279
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add typelabel support to neigh_modify exclude type
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2024-07-24 10:21:20 -04:00 |
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fbd37bd5e9
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Merge pull request #4235 from akohlmey/collected-small-fixes
LAMMPS GUI improvements
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2024-07-24 00:04:24 -04:00 |
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61c0001286
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Merge pull request #4239 from lammps/occasional-neighbor-bug-fix
Bug fix for determining when an occasional neighbor list needs rebuilding
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2024-07-23 22:37:51 -04:00 |
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992b279b3a
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Merge branch 'develop' into pimd_langevin_lj
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2024-07-23 21:34:30 -04:00 |
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eaf875187c
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Fix bug in GPU/CPU overlap
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2024-07-23 19:47:26 -04:00 |
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ce0e513d8c
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Remove unused function
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2024-07-23 17:42:23 -06:00 |
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8bba2d12ec
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Fix bug in GPU/CPU overlap
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2024-07-23 17:41:48 -06:00 |
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c1c8525f4b
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fix typo in comment
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2024-07-23 19:03:43 -04:00 |
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91931f0ea2
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
# Conflicts:
# doc/src/Tools.rst
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2024-07-23 17:04:36 -04:00 |
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0210341489
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whitespace
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2024-07-23 05:09:33 -04:00 |
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b459d0c9b9
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apply clang-format
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2024-07-22 23:58:10 -04:00 |
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d0528f7f02
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Removing more obsolete args from nlist build_one()
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2024-07-22 16:45:51 -06:00 |
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572c511830
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sanity check that occasionsal list is assigned to an NPair class
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2024-07-22 14:37:13 -06:00 |
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c6b7143863
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whitespace around comment
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2024-07-22 14:12:52 -06:00 |
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445251d569
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simplify logic for checking whether occasional neight list needs to be rebuilt
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2024-07-22 14:11:04 -06:00 |
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b551a8197f
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remove extra iteration
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2024-07-22 10:57:49 -06:00 |
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409e795027
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remove extra iteration
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2024-07-22 10:45:31 -06:00 |
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9fd21fa065
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Remove lammps-shell tool as it has been superseded by LAMMPS-GUI
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2024-07-22 06:43:10 -04:00 |
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c689cea7d8
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initialize in constructor rather than header
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2024-07-20 23:48:39 -04:00 |
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9413bb825f
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match lj/spica/coul/long as close as possible to lj/cut/coul/long
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2024-07-20 23:25:46 -04:00 |
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ce0fd7dcb7
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initialize lj parameters to 1
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2024-07-20 22:34:27 -04:00 |
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3017630c01
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-07-18 18:40:22 -04:00 |
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1ed6e153b6
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Merge pull request #4214 from jtclemm/rheo
New multiphase fluids package
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2024-07-18 18:38:51 -04:00 |
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517681eb1e
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avoid passing uninitialized data
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2024-07-18 13:23:20 -04:00 |
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bb005e1858
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k_cut_ljsq and k_cut_coulsq
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2024-07-18 04:24:40 -04:00 |
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