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01a0cb35a3
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modernize calls to access the list of fixes in the Modify class
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2022-10-22 08:20:16 -04:00 |
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43e3dc7a9e
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use inline insertion sort for short array
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2022-10-22 08:10:00 -04:00 |
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d038b049c9
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avoid superfluous calls to utils::strdup and improve error messages
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2022-10-22 08:09:23 -04:00 |
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5725e3cb1d
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silence compiler warning about not copying the final null byte
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2022-10-22 08:08:16 -04:00 |
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4f507b36da
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Update fix_bond_react.rst
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2022-10-22 00:25:00 -04:00 |
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007e6ffd95
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bond/react: create atoms error check
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
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2022-10-22 00:16:22 -04:00 |
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165b6b4ba3
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add workaround for missing links to fortran functions in sphinx output
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2022-10-21 18:55:16 -04:00 |
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b5cd834c8f
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small sphinx tweaks. require sphinx 5.2 or later.
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2022-10-21 18:37:16 -04:00 |
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6d8539e74f
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tweak for portability
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2022-10-21 15:42:11 -04:00 |
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1d69e93330
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make Linux behavior default for loading Python shared lib
This adds portability to platforms like FreeBSD
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2022-10-21 15:32:55 -04:00 |
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caeaeb5d33
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Python support in ML-IAP requires NumPy. Check for it if CMake supports it.
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2022-10-21 15:31:41 -04:00 |
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5c4bb611d1
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find cythonize executable on recent FreeBSD versions
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2022-10-21 11:25:13 -04:00 |
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4d2661433f
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try to make more portable (in case this ever gets ported to windows)
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2022-10-21 09:28:46 -04:00 |
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ef83f78e1e
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add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1
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2022-10-21 09:28:15 -04:00 |
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12baf65d7a
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correct implementation of quartic potential in pair style list
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2022-10-21 02:25:40 -04:00 |
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b26716c44c
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a few more updates
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2022-10-20 23:11:45 -04:00 |
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df92e5f228
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add one more folder to check
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2022-10-20 23:11:18 -04:00 |
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92f5c5efa1
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check and convert a few more folders and files
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2022-10-20 21:04:07 -04:00 |
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146fb30d9d
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fix up a non-standard location
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2022-10-20 20:51:19 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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0af2f153de
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check for and replace *really* old LAMMPS home page URL. apply fixes.
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2022-10-20 20:07:12 -04:00 |
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9685689ca6
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check for and replace *really* old LAMMPS home page URL. apply fixes.
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2022-10-20 18:05:55 -04:00 |
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260db06f3e
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cosmetic
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2022-10-20 17:36:54 -04:00 |
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676dfe0e64
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add -nonbuf flag to help output
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2022-10-19 14:44:57 -04:00 |
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c898eae40a
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simplify
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2022-10-19 14:31:42 -04:00 |
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ad54268544
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silence compiler warning
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2022-10-19 14:31:21 -04:00 |
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0382b33c73
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preserve suffixp during clear command
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2022-10-19 12:08:05 -04:00 |
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761a75329d
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silence compiler warning
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2022-10-19 11:20:34 -04:00 |
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9d081a5916
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more adjustments for bogus timer results on Intel OpenCL
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2022-10-19 07:39:56 -04:00 |
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2590f9eea4
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Update pair_ylz.rst
Corrected some typo in formulations
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2022-10-19 18:52:31 +08:00 |
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fc5379206f
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add versionadded tag
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2022-10-19 06:37:45 -04:00 |
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cbec6cdc6c
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more detailed log message with replicate
|
2022-10-19 02:44:41 -04:00 |
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f867adc541
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GPU Package fix where timing disable could result in event/marker destruction before completion on accelerator during initialization.
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2022-10-19 02:16:29 -04:00 |
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51c6eddd0d
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Fix to make the property list empty for command queues when timing disabled.
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2022-10-19 02:15:39 -04:00 |
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d50bb3bffb
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minor tweak
|
2022-10-18 15:45:56 -04:00 |
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d3dd394cc5
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Merge branch 'develop' into new-pair_style-ylz
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2022-10-18 15:43:47 -04:00 |
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450841ca5a
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spelling and more whitespace
|
2022-10-18 15:06:53 -04:00 |
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38c24b68ad
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update examples to match others
|
2022-10-18 14:48:37 -04:00 |
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b4a65a1932
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Merge branch 'develop' into new-pair_style-ylz
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2022-10-18 14:42:02 -04:00 |
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53c56fdc82
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integrate into manual and source distribution
|
2022-10-18 14:41:46 -04:00 |
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87f316ee72
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reformat, remove accelerator info, correct restrictions
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2022-10-18 14:35:22 -04:00 |
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45713e97d4
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require that all atoms are ellipsoids. will segfault or worse without
|
2022-10-18 14:34:46 -04:00 |
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d7b436f833
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enable and apply clang-format,
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2022-10-18 14:34:23 -04:00 |
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3520584109
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add constant for 2^(1/6)
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2022-10-18 14:33:10 -04:00 |
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39020379da
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fix permissions, error docs, URLs, whitespace
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2022-10-18 11:53:38 -04:00 |
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78305edf71
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delete atomfile style variables with clear command
|
2022-10-18 07:34:06 -04:00 |
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c10b5b02c0
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Merge branch 'develop' into collected-small-changes
|
2022-10-17 22:40:01 -04:00 |
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b44e353d4a
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Merge pull request #3489 from hammondkd/doc-fixes
Doc fixes (round 4)
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2022-10-17 22:36:55 -04:00 |
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7ac70cedd9
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Merge pull request #3488 from weinbe2/feature/tersoff-tune
Improving stability of the performance of Tersoff/Kokkos across compiler and Kokkos versions
|
2022-10-17 21:26:55 -04:00 |
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a746e4f2c0
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update dipole pair style examples and docs
|
2022-10-17 19:05:17 -04:00 |
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