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3cd028fd01
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refactor command to be more flexible and capable
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2025-02-08 22:52:19 -05:00 |
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0a8e2f923d
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add to .gitignore
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2025-02-08 18:29:27 -05:00 |
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8a87a6068c
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use lighter color "silver"
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2025-02-08 18:23:57 -05:00 |
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95858bccc6
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add region2vmd command
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2025-02-08 18:06:12 -05:00 |
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8791b29aa2
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give Region2VMD class access to protected members of region style classes
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2025-02-08 18:05:57 -05:00 |
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c10219da9e
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Merge pull request #4451 from akohlmey/next_release
Step version strings for next feature release
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2025-02-04 13:31:31 -05:00 |
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113b2e47f0
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must set val.iarg before processing any arguments
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2025-02-03 22:18:45 -05:00 |
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995d6ab41f
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Merge branch 'develop' into next_release
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2025-02-03 17:55:37 -05:00 |
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848a4300fe
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Merge branch 'develop' into collected-small-fixes
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2025-02-03 14:54:38 -05:00 |
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06506aa23b
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Merge pull request #4415 from evoyiatzis/patch-2
Allow definition of prism region using equal style variables
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2025-02-03 14:50:00 -05:00 |
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22eb984e68
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expand deprecation warnings
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2025-02-01 22:37:52 -05:00 |
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54832b2091
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plug file descriptor leak
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2025-02-01 21:33:33 -05:00 |
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38b1efa9d4
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fix small memory leak
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2025-02-01 20:16:34 -05:00 |
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7f9423a1ee
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fix small memory leak
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2025-02-01 17:48:45 -05:00 |
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d17186a8fa
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remove multi/old from docs and print deprecation warning when used
also convert error messages to use new error location indicator API
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2025-02-01 15:29:27 -05:00 |
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64ec02b87d
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convert fix ave/correlate/long and fix ave/grid to new error APIs
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2025-02-01 09:03:56 -05:00 |
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920337963b
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reduce compiler warnings from unused variables, modernize a few loops.
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2025-02-01 04:48:00 -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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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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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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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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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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1df1b3e2fc
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Merge branch 'develop' into patch-2
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2025-01-31 12:22:18 +02:00 |
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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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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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030ad0d5af
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set version string to 4Feb2025
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2025-01-30 17:22:28 -05:00 |
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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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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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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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81e10bdd53
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unused variable
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2025-01-29 20:20:19 -05:00 |
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