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3b8139d428
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update formatting (reflow)
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2025-02-03 15:08:12 -07:00 |
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02f98947f9
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update unique coeff messages
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2025-02-03 13:12:11 -07:00 |
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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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3b62892fc3
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Merge pull request #4450 from rbberger/rberger/python_numpy_wrapper_fixes
python: numpy wrapper handle error cases
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2025-02-03 14:53:52 -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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32d0bf1bee
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update all simple coeff messages
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2025-02-03 12:13:52 -07:00 |
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504e747f3d
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add initial error URL and test
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2025-02-03 11:56:39 -07:00 |
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8a0027e788
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improve phrase
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2025-02-03 11:40:56 -05:00 |
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b17699a56a
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Merge pull request #4460 from ndtrung81/fixed-failed-regression-tests
Fixed the failed regression test with Lost atoms in an EFF example input, and added reference log files
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2025-02-03 11:38:53 -05:00 |
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e84b172417
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-02-03 16:51:18 +02:00 |
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842eec1e73
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comment on conventions in primitive estimator in langevin
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2025-02-03 16:50:41 +02:00 |
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e6f2757385
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Merge branch 'develop' into patch-4
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2025-02-02 17:36:52 +01:00 |
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a0253fba2d
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update instructions for building static executable, add flatpak build info
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2025-02-02 11:10:33 -05:00 |
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e567e4cdd6
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update notes on release processing steps
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2025-02-02 04:41:32 -05:00 |
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6dfc4f343c
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update copyright date
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2025-02-02 04:41:02 -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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d1e65d0b9a
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remove extra comma
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2025-02-01 22:33:32 -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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e9f07af140
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added the reference log files for example inputs under PACKAGES/eff
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2025-02-01 14:55:38 -06:00 |
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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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e9e4addacb
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remove remaining references to removed minimizer style fire/old
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2025-02-01 11:46:35 -05:00 |
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f89ba1f354
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update ReaxFF reference log files for current version of LAMMPS and use consistent names
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2025-02-01 11:22:59 -05:00 |
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3f5630c073
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clarify and explain that there may not be neighbor list statistics data
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2025-02-01 09:19:33 -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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150cd216ba
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another one whitespace
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2025-02-01 09:46:06 +02:00 |
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b2b9f2c3e9
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remove whitespace in region.rst
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2025-02-01 09:31:45 +02:00 |
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418b205362
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Update region.rst
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2025-02-01 09:30:20 +02:00 |
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8f23701352
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must build plugins on Windows, too.
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2025-02-01 02:07:01 -05:00 |
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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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62d703a1f4
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fixed lost atoms error with smaller time step for energy conservation and added reference log files for PACKAGES/eff/Auger-Adamantane
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2025-01-31 23:13:31 -06:00 |
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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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