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61a2db4715
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revise and expand global README file
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2025-02-07 19:47:05 -05:00 |
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ab6668031f
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explain some more about transition to C++17
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2025-02-06 20:55:40 -05:00 |
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d22533350a
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update copyright year
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2025-02-06 20:55:23 -05:00 |
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c9f41f9d90
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explain more steps of the release process related to building packages
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2025-02-06 20:55:11 -05:00 |
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a547b9a417
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do not mention rebasing
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2025-02-06 15:00:54 -05:00 |
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04cad88b55
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we can include ML-RANN package now in VLA check
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2025-02-06 00:10:17 -05:00 |
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97e7baf33f
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get rid of non-standard variable-length arrays in ML-RANN package
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2025-02-05 23:41:36 -05:00 |
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2ae07ec1cb
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sync C++ standard selection with main CMakeLists.txt file
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2025-02-04 17:00:12 -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
patch_4Feb2025
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2025-02-04 13:31:31 -05:00 |
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2777984355
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Merge pull request #4461 from akohlmey/last-minute-fixes
Last minute fixes for next feature release
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2025-02-04 09:51:39 -05:00 |
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3fb8857be5
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relax epsilon for tests on ARM64
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2025-02-03 22:19:12 -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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a01ac8c907
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use byref() instead of pointer() to pass pointers to ctypes objects to C
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2025-02-03 22:18:17 -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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87dae19019
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Merge pull request #4459 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2025-02-03 17:43:41 -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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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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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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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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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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