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ebf81c0363
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add tests for dreiding h-bond potentials
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2025-02-01 02:01:48 -05:00 |
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8b8e10d54f
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update regex for Windows
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2025-01-31 23:30:33 -05:00 |
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8e90e77a64
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remove accidentally renamed file
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2025-01-31 23:21:54 -05:00 |
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541f81ba93
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use full path when loading plugins
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2025-01-31 23:19:56 -05:00 |
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3a58f9a5aa
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delegate handling of multi-config path to CMake (if version 3.20 or later)
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2025-01-31 22:50:13 -05:00 |
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52fcfcaab1
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fix typo
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2025-01-31 22:04:57 -05:00 |
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d96136f23d
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cstdbool header is deprecated and no longer needed with recent compilers
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2025-01-31 22:01:06 -05:00 |
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21f77a9275
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update docs for Error::ARGZERO constant
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2025-01-31 21:53:29 -05:00 |
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fdc3823969
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fix typo
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2025-01-31 21:50:22 -05:00 |
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eb1174b54b
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try to work around the ambiguity of 0 and null pointers
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2025-01-31 21:48:29 -05:00 |
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29b5fce5e4
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do not define __INTEL_COMPILER to __INTEL_LLVM_COMPILER instead test for either
This shortcut will create problems for features that do not exist for
the Intel LLVM based compiler.
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2025-01-31 21:20:44 -05:00 |
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381f141384
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correct some overeager changes
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2025-01-31 21:19:13 -05:00 |
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6da7e4aa47
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update molecule file tester for changed error messages
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2025-01-31 21:06:11 -05:00 |
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be1be668a2
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modernize error messages for processing molecule files
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2025-01-31 20:33:47 -05:00 |
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1dc5f8739a
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bugfix from @jtclem for molecule files with multiple molecule IDs
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2025-01-31 20:32:58 -05:00 |
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7d7cdf3e08
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get past spell checker
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2025-01-31 17:50:06 -05:00 |
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a83b45c0fb
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use simpler std::string concatenation instead of implicit fmt::format() processing
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2025-01-31 17:49:59 -05:00 |
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9eb3e35255
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add error URLs for molecule files
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2025-01-31 17:49:49 -05:00 |
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6f6adc05ce
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reassign error URL numbers to match list in pull request
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2025-01-31 17:49:24 -05:00 |
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c5f287d747
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Merge pull request #4453 from akohlmey/partial-error-explanations
Partial error explanation changes
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2025-01-31 14:37:19 -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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