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2a799d45a9
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Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
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2023-05-30 15:10:58 -04:00 |
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da7a348089
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simplify and shorten example, use symlinks, recreate logs
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2023-05-30 14:24:32 -04:00 |
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2855f18d02
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Delete C_Willman_PRB2022.quadratic.snapparam
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2023-05-23 12:58:34 -04:00 |
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c95dcd7582
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Delete C_Willman_PRB2022.quadratic.snapcoeff
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2023-05-23 12:58:19 -04:00 |
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a701a5e6cc
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Merge branch 'akohlmey:develop' into develop
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2023-05-23 12:56:14 -04:00 |
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0510ce7372
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Carbon SNAP potential and example added
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2023-05-23 12:29:25 -04:00 |
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ed03d04a70
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Merge pull request #3779 from lammps/fix-ttm-mod-arrays
Reorder fix ttm/mod 3d arrays to be consistent with fix ttm and fix ttm/grid
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2023-05-18 18:33:25 -04:00 |
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c73b7483b2
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swtich loop order back to be consistent with rest of file
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2023-05-18 11:47:20 -06:00 |
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af71279df1
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Merge branch 'fix-ttm-mod-arrays' of github.com:lammps/lammps into fix-ttm-mod-arrays
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2023-05-18 11:44:31 -06:00 |
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50858205f6
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refresh log files for fix ttm/mod example
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2023-05-18 11:43:54 -06:00 |
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6585151ce1
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reorder loops to compute properties vector
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2023-05-17 22:04:32 -04:00 |
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d206f583c4
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whitespace
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2023-05-17 21:57:14 -04:00 |
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f1aca8b71a
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formatting tweaks
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2023-05-17 16:39:14 -06:00 |
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10880332ed
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Merge pull request #3783 from Colvars/colvars-update
Update Colvars library to version 2023-05-01
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2023-05-17 18:26:41 -04:00 |
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5be9eda905
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Merge pull request #3780 from srtee/patch-3
Bugfix fix_efield.cpp for atom-style energy
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2023-05-17 16:33:37 -04:00 |
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377c652a83
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Update Colvars library to version 2023-05-01
This update consists exclusively of bugfixes or maintenance-related changes.
The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS:
- 532 Add XYZ trajectory reading feature
https://github.com/Colvars/colvars/pull/532 (@jhenin, @giacomofiorin)
- 531 Delete objects quietly, unless explicitly requested via script (including VMD)
https://github.com/Colvars/colvars/pull/531 (@giacomofiorin)
- 530 Append newline to log and error messages if not already present
https://github.com/Colvars/colvars/pull/530 (@giacomofiorin)
- 528 Forward-declare OpenMP lock
https://github.com/Colvars/colvars/pull/528 (@giacomofiorin)
- 527 Remove unneeded STL container
https://github.com/Colvars/colvars/pull/527 (@giacomofiorin)
- 526 Allow collecting configuration files and strings before setting up interface
https://github.com/Colvars/colvars/pull/526 (@giacomofiorin, @jhenin)
- 523 Fallback to linearCombination when customFunction is missing in customColvar
https://github.com/Colvars/colvars/pull/523 (@HanatoK, @giacomofiorin)
- 522 Use iostream::fail() to check for I/O error
https://github.com/Colvars/colvars/pull/522 (@jhenin)
- 520 Fix ref count
https://github.com/Colvars/colvars/pull/520 (@giacomofiorin)
- 513 Set target temperature through a common code path
https://github.com/Colvars/colvars/pull/513 (@giacomofiorin, @jhenin)
- 509 Safer detection of Windows with recent Microsoft Visual Studio versions
https://github.com/Colvars/colvars/pull/509 (@akohlmey)
- 508 Update LAMMPS patching method to reflect Lepton availability
https://github.com/Colvars/colvars/pull/508 (@giacomofiorin)
- 497 Increase the precision of write_multicol
https://github.com/Colvars/colvars/pull/497 (@HanatoK)
- 496 Only perform MTS automatic enable/disable for timeStepFactor > 1
https://github.com/Colvars/colvars/pull/496 (@giacomofiorin)
- 493 Remove unused branch of quaternion input function
https://github.com/Colvars/colvars/pull/493 (@giacomofiorin)
- 489 Ensure there are spaces between the fields in the header
https://github.com/Colvars/colvars/pull/489 (@HanatoK)
- 487 Use map of output streams, and return references to its elements
https://github.com/Colvars/colvars/pull/487 (@giacomofiorin, @jhenin)
- 486 Remember first step of moving restraint
https://github.com/Colvars/colvars/pull/486 (@jhenin)
- 485 Add decoupling option for moving restraints
https://github.com/Colvars/colvars/pull/485 (@jhenin)
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 481 Make file-reading operations of input data abstractable
https://github.com/Colvars/colvars/pull/481 (@giacomofiorin)
Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
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2023-05-17 13:29:00 -04:00 |
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88d9d39bab
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Merge branch 'fix-ttm-mod-arrays' of github.com:lammps/lammps into fix-ttm-mod-arrays
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2023-05-17 08:17:11 -06:00 |
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d98b1e9f04
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fix left/right indices
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2023-05-17 08:15:42 -06:00 |
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166301180b
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Merge pull request #3769 from stanmoore1/kk_optimize
Kokkos package optimizations
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2023-05-17 07:13:04 -04:00 |
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e044ccbbb3
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Bugfix fix_efield.cpp for atom-style energy
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2023-05-17 16:41:21 +10:00 |
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4f57026dc0
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whitespace
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2023-05-16 21:15:01 -04:00 |
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2e58a9ecf8
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whitespace
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2023-05-16 21:13:48 -04:00 |
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05b8082e3c
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code cleanup
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2023-05-16 17:03:34 -06:00 |
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0d31ab9c88
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one more change
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2023-05-16 16:51:00 -06:00 |
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2b9c65855a
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swap 3d array indices in fix ttm/mod
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2023-05-16 16:38:12 -06:00 |
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858fd4cc2c
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Small optimization
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2023-05-16 15:23:31 -06:00 |
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b1ee177c0a
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Must use local variable for lambda capture
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2023-05-16 12:43:19 -06:00 |
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b9256fa492
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Reduce memory allocations
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2023-05-16 11:09:37 -06:00 |
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a84470383b
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Merge pull request #3777 from ilia-nikiforov-umn/kim_adapt
Add "scale" attribute to pair_kim to be used with fix adapt
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2023-05-16 07:08:40 -04:00 |
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2328cae55f
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_optimize
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2023-05-15 10:48:51 -06:00 |
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91e0d0411b
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one more programming style tweak
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2023-05-15 02:04:17 -04:00 |
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cf51c94be0
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update unit test for presence of Pair::extract() function in pair style kim
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2023-05-15 02:02:36 -04:00 |
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ed958d8aed
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Merge branch 'develop' into kim_adapt
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2023-05-15 02:01:01 -04:00 |
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d584f2fe50
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follow LAMMMPS' programming style more closely
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2023-05-15 01:58:45 -04:00 |
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17747a3c58
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moved scaling to immediately after compute and removed virial scaling
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2023-05-14 15:07:31 -05:00 |
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2d18883e8b
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Merge pull request #3755 from jtclemm/doc-edits
Reorganization of the programming guide
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2023-05-13 17:22:41 -04:00 |
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c76e85c445
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Merge pull request #3770 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-05-13 15:19:13 -04:00 |
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d6d825258e
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Merge pull request #3771 from lammps/variable-current
Change how variables check if computes are current
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2023-05-12 19:26:36 -04:00 |
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8414d23c2b
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use symbolic constants
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2023-05-12 18:04:37 -04:00 |
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ac4cf2dc99
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Merge pull request #3776 from inflowencer/develop
Fixed read-in of initial electron temperature file
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2023-05-12 18:03:50 -04:00 |
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96af466f4a
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as a few details to the discussion of programming languages and their standards
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2023-05-12 15:45:55 -04:00 |
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cd79276309
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small formatting tweaks
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2023-05-12 15:45:24 -04:00 |
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aa069b2cfb
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fix typos
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2023-05-12 15:44:54 -04:00 |
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9a8640ca1a
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Merge pull request #3767 from lammps/vector-variable
Vector-style variable enhancements
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2023-05-12 15:18:08 -04:00 |
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0abb217d59
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whitespace
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2023-05-12 15:13:29 -04:00 |
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5f34f53ab7
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also use 1-based indexing when writing out the electron temperature
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2023-05-12 15:06:34 -04:00 |
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cbb0558778
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correct comments
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2023-05-12 15:06:03 -04:00 |
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b54d39adf9
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minor editing changes
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2023-05-12 11:18:07 -06:00 |
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f1a3d0ce5a
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whitespace
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2023-05-12 11:14:34 -04:00 |
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9ef4d7f320
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allow internal variables in reset_atoms to be used before first run
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2023-05-12 09:06:29 -06:00 |
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