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4e582993c4
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use simpler std::string concatenation instead of implicit fmt::format() processing
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2025-01-31 16:07:39 -05:00 |
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8c2bbc1608
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add error URLs for molecule files
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2025-01-31 15:57:53 -05:00 |
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1d56981bb1
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reassign error URL numbers to match list in pull request
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2025-01-31 15:15:10 -05:00 |
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ac21f24013
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update fix ave/correlate for new error message features
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2025-01-31 07:32:05 -05:00 |
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2ea86efe67
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simplify custom format processing
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2025-01-31 07:22:22 -05:00 |
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4cfa2e4ed9
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update fix ave/atom and fix ave/chunk to have errors with position indicator
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2025-01-31 04:33:24 -05:00 |
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2c7bd41b7b
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make error commands more explicit
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2025-01-31 04:32:38 -05:00 |
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3f952f53ce
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avoid segfault without expanded arguments
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2025-01-31 04:04:52 -05:00 |
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0c28dfad44
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simplify
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2025-01-31 04:04:13 -05:00 |
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42e379a8de
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Merge remote-tracking branch 'github/develop' into add-error-explanations
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2025-01-31 03:23:51 -05:00 |
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ea1607f1d8
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Merge pull request #4445 from stanmoore1/small_fixes
Collected small changes and fixes
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2025-01-31 00:42:12 -05:00 |
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6d997258e7
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Merge branch 'small_fixes' of github.com:stanmoore1/lammps into small_fixes
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2025-01-30 15:25:13 -08:00 |
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9bb56d10b3
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Move typedef unused for GPUs inside directive to prevent compiler warning
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2025-01-30 15:25:05 -08:00 |
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2099dabb49
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Remove unused code
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2025-01-30 15:16:30 -08:00 |
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aa9b2b415f
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remove sometimes misleading and often confusing warning
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2025-01-30 16:20:29 -05:00 |
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b98797ec2c
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Merge remote-tracking branch 'github/develop' into small_fixes
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2025-01-30 16:19:38 -05:00 |
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c2dd04b991
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replace non-ASCII chars with ASCII equivalents
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2025-01-30 16:05:08 -05:00 |
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1d286f194e
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Fix bug in compute_stress_cartesian with periodic boundary conditions
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2025-01-30 12:46:34 -08:00 |
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48893236ec
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Merge pull request #4380 from rbberger/python_computes
Python and library API changes for computes
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2025-01-30 14:21:25 -05:00 |
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75b33ac436
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Merge pull request #4443 from jrgissing/reaxff/species-issues
Reaxff/species issues
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2025-01-30 14:20:01 -05:00 |
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60c4cc08e9
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Merge pull request #4448 from Becksteinlab/imdv3-fix
Fix broken IMDv3 `unwrap` option logic
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2025-01-30 12:53:39 -05:00 |
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4e3a41dc25
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Merge pull request #4446 from jtclemm/small-patches
Miscellaneous small patches
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2025-01-30 12:51:50 -05:00 |
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c9241aa2be
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Merge pull request #4447 from akohlmey/recover-failed-tests
Updates to recover failed post-merge tests
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2025-01-30 12:16:06 -05:00 |
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363309a7d8
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add tip for addressing memory management issues with ReaxFF
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2025-01-30 03:57:30 -05:00 |
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444c6d78f7
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consistently use a :class: qualifier for admonitions
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2025-01-30 03:54:26 -05:00 |
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2b0a6419b7
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add missing doc section for fix python/invoke
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2025-01-29 23:57:44 -07:00 |
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31720b2741
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add missing init function to fix python/invoke
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2025-01-29 23:53:23 -07:00 |
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48f749fbdd
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exact copy of v2 unwrap logic
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2025-01-29 23:16:44 -07:00 |
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6685524fdb
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correctly apply environment variables
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2025-01-29 23:39:30 -05:00 |
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da1bbec0be
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set lmp pointer to NULL after delete to avoid using it or deleting it a second time
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2025-01-29 23:32:52 -05:00 |
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06bdb7b637
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refactor catching exceptions during LAMMPS initialization
this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
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2025-01-29 23:09:48 -05:00 |
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29891e06c0
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correct dependency for efield/lepton tests
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2025-01-29 20:52:34 -05:00 |
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81e10bdd53
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unused variable
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2025-01-29 20:20:19 -05:00 |
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4df3dead69
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silence warning
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2025-01-29 20:16:34 -05:00 |
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3b5dfb0a05
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properly unwrap positions
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2025-01-29 20:16:26 -05:00 |
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67e28c2bfd
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update for LAMMPS programming style
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2025-01-29 20:15:59 -05:00 |
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c4106f9d09
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Merge remote-tracking branch 'github/develop' into recover-failed-tests
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2025-01-29 19:39:58 -05:00 |
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74dca2daad
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Merge pull request #4310 from EiPiFun/develop-eipifun-with-doc
Add angleoffset for hbond/dreiding/morse and hbond/dreiding/lj
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2025-01-29 17:12:36 -05:00 |
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f5a8019654
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spelling fixes and updates for the manual
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2025-01-29 16:39:53 -05:00 |
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b4eee0c27a
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Marking scalar intensive in elec/stop/fit fix
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2025-01-29 13:58:47 -07:00 |
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d638f66b68
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updating to match new 1d syntax
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2025-01-29 13:29:15 -07:00 |
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ff340cf409
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Repairing srp wildcard logic
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2025-01-29 13:09:49 -07:00 |
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6c8d531f78
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remove unused variables and related dead code
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2025-01-29 05:51:24 -05:00 |
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3f38635ecc
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restore "= 0.0" deleted by accident
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2025-01-28 22:08:46 -05:00 |
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229916e11f
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whitespace
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2025-01-28 21:35:11 -05:00 |
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201d1a59b5
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the /angleoffset versions have their own different parameter file and reader
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2025-01-28 21:33:44 -05:00 |
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759a37cc75
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update and synchronize with implementation of the non-OPENMP version
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2025-01-28 21:33:03 -05:00 |
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8b85ee22a3
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use consistent formatting across all hbond/dreiding styles
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2025-01-28 21:32:13 -05:00 |
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f928df87a1
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Merge branch 'develop' into develop-eipifun-with-doc
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2025-01-28 19:42:13 -05:00 |
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0a7e0dc388
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Remove another unused variable
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2025-01-28 17:23:39 -07:00 |
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