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19cfd08eb8
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correctly enable GPU package and make fix imd wait in background for bucky+cnt example
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2025-05-15 08:15:01 -04:00 |
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179d4f0148
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work around C++ error
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2025-05-15 02:53:51 -04:00 |
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32588f075e
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remove assignments of variables to themselves
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2025-05-15 02:53:12 -04:00 |
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01bde55e9a
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match all argument types for powint()
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2025-05-13 12:53:03 -04:00 |
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68d2414b59
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Merge branch 'fix-kokkos-log2' of https://github.com/Luthaf/lammps into collected-small-changes
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2025-05-13 12:52:15 -04:00 |
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9ba50df9d8
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Select one overload of log2 for the kokkos build
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2025-05-13 16:09:13 +02:00 |
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83fa2cbc93
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enable PotentialFileReader class to change line buffer size
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2025-05-13 06:02:10 -04:00 |
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fdd91e597e
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add a few more tests for extracted global properties
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2025-05-13 02:44:05 -04:00 |
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75907ccf91
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add support to extract eflag/vflag_atom/global as global properties
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2025-05-13 02:32:27 -04:00 |
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2bcac9efba
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fix spelling issue
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2025-05-12 12:13:05 -04:00 |
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3215141d9e
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Merge pull request #4584 from navlalli/update-docs
Update fix qtpie/reaxff and fix qeq/rel/reaxff docs
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2025-05-08 01:59:10 -04:00 |
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3be9a40bf8
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Merge branch 'develop' into update-docs
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2025-05-08 01:09:17 -04:00 |
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b69e8fff1f
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Merge pull request #4587 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-05-08 01:07:29 -04:00 |
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458c0844a8
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fix typo
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2025-05-07 17:44:38 -04:00 |
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22cddeee78
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fix spelling in comments
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2025-05-07 16:49:43 -04:00 |
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60fe08c328
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clarify and rewrap
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2025-05-07 15:47:35 -04:00 |
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38dffe2283
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Properly processing >1 fix set force
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2025-05-07 15:42:57 -04:00 |
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45944c4dc9
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Fixing passed arg from type to index
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2025-05-07 15:42:40 -04:00 |
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6c2f11ce75
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Merge branch 'develop' into update-docs
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2025-05-07 13:21:39 -06:00 |
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7c2c9ea286
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add missing versionadded tag
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2025-05-07 02:00:40 -04:00 |
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615dd589dd
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replace slow pow() function with faster and more accurate alternatives
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2025-05-06 15:21:06 -04:00 |
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c0a41bd638
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-05-06 15:06:43 -04:00 |
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c1e9adbd80
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Merge pull request #4574 from talinke/develop
New Fix for GJF Langevin Dynamics
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2025-05-06 13:24:06 -04:00 |
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48df0448df
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spelling
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2025-05-06 12:05:12 -04:00 |
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2d22092078
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additional info for pair style lj/smooth from Aidan
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2025-05-06 12:00:55 -04:00 |
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afcb97aaf2
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address spelling issues
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2025-05-05 20:22:00 -04:00 |
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fbfe1e6a7c
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-05-05 20:13:42 -04:00 |
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a528b88d8a
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Merge branch 'update-docs' of github.com:navlalli/lammps-qtpie into collected-small-changes
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2025-05-05 20:13:23 -04:00 |
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750cfbedd3
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Merge pull request #4579 from gsalkuin/bpm-fix-rigid
Update atom->quat in rigid fixes for bpm/rotational compatibility
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2025-05-05 20:09:53 -04:00 |
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a1cd18e4cf
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Merge pull request #4522 from willzunker/mdr-dev
MDR contact model updates: radius update and damping
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2025-05-05 20:07:36 -04:00 |
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3b17ea5363
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Merge pull request #4556 from Colvars/colvars-update
Update Colvars library to version 2025-04-18
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2025-05-05 20:03:27 -04:00 |
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0d7e07b9be
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export bond topology related per-atom data via library interface
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2025-05-05 06:25:22 -04:00 |
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7ec7745640
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make neighbor list settings, status, and bond/angle/dihedral/improper lists available to library interface
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2025-05-05 05:21:18 -04:00 |
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8d38ec4f18
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Merge branch 'mliap-torch-load-fix' of https://github.com/fglines-nv/lammps into collected-small-changes
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2025-05-03 21:22:53 -04:00 |
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3fafec9cba
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do not try to suppress nvcc warning with LLVM based compilers. those fail when configuring MPI.
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2025-05-02 16:02:42 -04:00 |
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37221c080b
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Add self-citation
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2025-05-02 13:52:17 +01:00 |
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55a13efad0
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small update
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2025-05-02 00:30:22 -04:00 |
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a388bd38ee
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add LAMMPS-GUI screenshot image
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2025-05-02 00:21:41 -04:00 |
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1f5b64bca4
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torch.load fix for torch>=2.6 in ML-IAP
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2025-05-01 15:22:05 -07:00 |
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165f34bc12
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Merge pull request #4571 from akohlmey/collected-small-fixes
Collected small fixes
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2025-05-01 11:43:50 -04:00 |
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2ab7eda64a
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improve warning and explanation about too short communication cutoff
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2025-04-30 16:46:22 -04:00 |
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cba479bf6e
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Update Colvars library to version 2025-04-18
The following is a list of pull requests relevant to LAMMPS in the Colvars repository since 2024-08-06:
- 752 New tool poisson_integrator_conv
https://github.com/Colvars/colvars/pull/752 (@jhenin)
- 733 Custom grids for all biases
https://github.com/Colvars/colvars/pull/733 (@giacomofiorin, @jhenin)
- 776 Avoid error in acos and asin with fast-math
https://github.com/Colvars/colvars/pull/776 (@jhenin)
- 773 fix: fix the clang build test failure of OPES
https://github.com/Colvars/colvars/pull/773 (@HanatoK)
- 768 fix: clamp the input values of asin and acos in case of fast math on aarch64
https://github.com/Colvars/colvars/pull/768 (@HanatoK)
- 761 Add debug code for the Jacobi failure
https://github.com/Colvars/colvars/pull/761 (@HanatoK)
- 759 min_image fix; Saves long runs from crashes;
https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA)
- 757 Fix MSVC OpenMP issue
https://github.com/Colvars/colvars/pull/757 (@HanatoK)
- 755 Fix indentation of 'Init CVC' message in standard output
https://github.com/Colvars/colvars/pull/755 (@jhenin)
- 750 Optimize and simplify the calculation of dihedral gradients
https://github.com/Colvars/colvars/pull/750 (@HanatoK)
- 749 Add references to new Colvars paper
https://github.com/Colvars/colvars/pull/749 (@jhenin, @giacomofiorin)
- 740 Report the specific C++ standard at init time, stop warning about C++97/03
https://github.com/Colvars/colvars/pull/740 (@giacomofiorin)
- 731 Improve detection of hard/mathematical boundaries
https://github.com/Colvars/colvars/pull/731 (@giacomofiorin)
- 729 Optimize the fit gradients
https://github.com/Colvars/colvars/pull/729 (@HanatoK, @jhenin)
- 728 Fix undefined behavior when getting the current working directory from std::filesystem
https://github.com/Colvars/colvars/pull/728 (@giacomofiorin)
- 727 Add patchversion scripting command
https://github.com/Colvars/colvars/pull/727 (@giacomofiorin)
- 724 Fix gradients and metric functions of distanceDir
https://github.com/Colvars/colvars/pull/724 (@giacomofiorin)
- 715 Add missing rotation in orientation component
https://github.com/Colvars/colvars/pull/715 (@giacomofiorin)
- 713 fix: try to solve #87 for non-scala components
https://github.com/Colvars/colvars/pull/713 (@HanatoK)
- 709 Implementation of OPES in Colvars
https://github.com/Colvars/colvars/pull/709 (@HanatoK, @giacomofiorin, @jhenin)
- 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off
https://github.com/Colvars/colvars/pull/706 (@alphataubio)
- 570 enable use of CVs defined by PyTorch neural network models
https://github.com/Colvars/colvars/pull/570 (@zwpku, @giacomofiorin, @HanatoK, @jhenin)
Authors: @alphataubio, @EzryStIago, @giacomofiorin, @HanatoK, @jhenin, @PolyachenkoYA, @zwpku
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2025-04-30 15:32:30 -04:00 |
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f9ba063c4a
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add citation reminder
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2025-04-30 12:17:31 -04:00 |
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def38bf0f3
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Updated fix langevin algorithm citation
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2025-04-29 15:03:49 -07:00 |
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2fa9cc7ae1
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correct
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2025-04-29 17:52:48 -04:00 |
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0ce5d68455
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Merge branch 'develop' into talinke/develop
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2025-04-29 17:20:15 -04:00 |
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1062a8fb3a
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add deprecation warning to fix langevin and document it
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2025-04-29 17:20:04 -04:00 |
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332006923d
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Name change: langevin/gjf to gjf
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2025-04-29 12:00:06 -07:00 |
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169f8ffd73
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Merge branch 'lammps:develop' into bpm-fix-rigid
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2025-04-29 13:23:36 -04:00 |
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f9a55c0f49
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update reference data in test which was updated in KIM database
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2025-04-29 08:40:47 -04:00 |
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