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7fa1bf39f3
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shift settings check from angleoffset to base LJ
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2025-01-15 10:24:25 -07:00 |
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002fc02b3d
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Got rid of the calc function in bosonic_exchange, the calculation is performed in the get function.
Added prepare_coordinates in pimd/nvt and pimd/langevin for that purpose
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2025-01-15 16:41:19 +02:00 |
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48f49837d8
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fix some more minor memory issues flagged by coverity scan
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2025-01-15 08:23:58 -05:00 |
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c3ca6a8e56
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Merge branch 'develop' into mala
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2025-01-15 13:19:15 +01:00 |
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4afdf493d7
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integrate and adapt contents from PR #4028 by @alphataubio
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2025-01-15 06:05:25 -05:00 |
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66ffb1c39e
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whitespace
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2025-01-15 04:55:36 -05:00 |
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358e6e82a0
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Removed some code review note
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2025-01-15 11:53:32 +02:00 |
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29fca919b1
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apply clang-format
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2025-01-15 04:49:34 -05:00 |
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f1fb0906be
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correct class name
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2025-01-15 04:49:21 -05:00 |
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865ce67e83
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use correct base class
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2025-01-15 04:48:07 -05:00 |
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bf0f149445
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Merge pull request #6 from stanmoore1/mala
Fix compile issues from LAMMPS https://github.com/lammps/lammps/pull/4391
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2025-01-15 10:46:54 +01:00 |
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f02f6b50c4
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Removed footprints of past merge
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2025-01-15 11:44:57 +02:00 |
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2a9a1aeeab
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Updated doc/src/fix_pimdb.rst
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2025-01-15 11:43:32 +02:00 |
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dfd8631394
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remove debug output
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2025-01-15 04:40:48 -05:00 |
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11a790a04a
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angle_offset_one and cut_angle_one are only local variables
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2025-01-15 04:36:51 -05:00 |
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41555a66e9
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correct documentation and add versionadded tag
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2025-01-15 04:20:34 -05:00 |
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58eca0eef4
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Merge branch 'develop' into develop-eipifun-with-doc
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2025-01-15 04:11:53 -05:00 |
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1b79f34b22
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-15 10:59:43 +02:00 |
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7f6cfd364d
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commit before pull
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2025-01-15 10:55:13 +02:00 |
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274525ca25
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-15 10:36:55 +02:00 |
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ec504e3324
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Fixed some error with the ENUM definitions
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2025-01-15 10:35:33 +02:00 |
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3a2349fa32
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add some troubleshooting suggestions
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2025-01-15 00:02:11 -05:00 |
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27540503ad
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Merge remote-tracking branch 'github/develop' into add-error-explanations
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2025-01-14 22:30:34 -05:00 |
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8b5c9a18fd
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Merge branch 'develop' into hybrid-scaled-peratom
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2025-01-14 22:29:11 -05:00 |
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2cbdaf8a6a
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fix some issues flagged by coverity scan
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2025-01-14 22:23:24 -05:00 |
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5f50278241
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transfer workaround from compute rdf
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2025-01-14 22:06:00 -05:00 |
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781b40643c
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add deprecation warning for using accelerator offload with INTEL package
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2025-01-14 20:49:00 -05:00 |
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fbc66f75ac
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adjust epsilon (again) for macOS on ARM
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2025-01-14 20:48:43 -05:00 |
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5e90674fbe
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Merge commit 'ffa4765b154aea2027e438ac134f8d6ce742419a' into collected-small-fixes
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2025-01-14 20:48:35 -05:00 |
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ffa4765b15
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Merge pull request #4241 from gsalkuin/develop
Add new fix to compute force and torque due to electric potential
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2025-01-14 20:33:10 -05:00 |
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34075ebb3f
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apply clang-format
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2025-01-14 20:22:34 -05:00 |
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494c2fc033
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add atomvar array to restarts
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2025-01-14 20:22:07 -05:00 |
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e745b37a45
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Merge branch 'develop' into hybrid-scaled-peratom
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2025-01-14 20:05:28 -05:00 |
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89370efe39
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Merge branch 'develop' into develop
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2025-01-14 19:12:14 -05:00 |
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906399b14f
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Merge pull request #3 from srtee/efield_lepton_updates
Efield lepton updates
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2025-01-14 19:11:09 -05:00 |
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bbb7d86614
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Merge pull request #4410 from soniasalomoni/pair_d3
pair_style d3 - D3 dispersion corrections
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2025-01-14 18:21:52 -05:00 |
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028367804e
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Finshed condensing equations
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2025-01-14 16:09:43 -07:00 |
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264c1c3140
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Merge branch 'develop' of github.com:lammps/lammps into mala
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2025-01-14 16:02:37 -07:00 |
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eb5977dc66
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Fix issues with host_flag
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2025-01-14 15:57:15 -07:00 |
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008bf14693
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Fix compile issues from #4391
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2025-01-14 15:49:40 -07:00 |
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0ee4bf621f
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Fix some compile issues and remove unused variables
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2025-01-14 14:35:42 -07:00 |
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3101bb3263
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Add new files to GNU Make build system
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2025-01-14 14:34:59 -07:00 |
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4611b84b6f
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Filled in mdr cite command
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2025-01-14 16:20:37 -05:00 |
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0fe7fbdb42
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Merge branch 'develop' into pair_d3
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2025-01-14 16:05:29 -05:00 |
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b7c02d6a03
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Starting to break down MDR equations
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2025-01-14 13:49:56 -07:00 |
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b2e35f1808
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Doc spell check
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2025-01-14 13:18:43 -05:00 |
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a661ffdb06
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Merge branch 'develop' into develop
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2025-01-14 12:06:07 -06:00 |
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853a8efa88
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Remove README_MDR.md
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2025-01-14 12:32:20 -05:00 |
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14389cfd2c
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Reset ddelta_bar even during update->setupflag=true
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2025-01-14 11:33:55 -05:00 |
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9c7714e40f
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Simplified deltamax definition
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2025-01-14 10:52:12 -05:00 |
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