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21394574ed
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stop with error, if trying to use wildcard for vector-style variable without upper bound
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2025-05-20 18:11:28 -04:00 |
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a443e6ea5e
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properly forward file and line number for grid ID parsing
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2025-05-20 18:10:40 -04:00 |
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2744647c75
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Merge pull request #4594 from akohlmey/collected-small-changes
Collected small changes
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2025-05-19 22:13:37 -04:00 |
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b3402eaae8
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Merge pull request #4424 from jtavenner-dev/kmc
add fix neighbor/swap
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2025-05-19 20:57:00 -04:00 |
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a821654ef5
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correct error message
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2025-05-19 11:30:51 -04:00 |
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629ec2eabe
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update for consistency with docs
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2025-05-15 23:16:31 -04:00 |
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5fd4d6bb87
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remove directionCorrection and update docs for compute pair/local and compute bond/local
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2025-05-15 23:15:59 -04:00 |
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c3c0180649
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correctly check for 32bit integer overflow
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2025-05-15 08:15:35 -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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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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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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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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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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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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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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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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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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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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2fc7d287d4
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Merge branch 'develop' into collected-small-fixes
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2025-04-28 22:27:32 -04:00 |
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4a3c08576f
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small formal updates
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2025-04-28 22:19:14 -04:00 |
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c886fff624
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Merge branch 'develop' into gcmc-eatom
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2025-04-28 17:55:48 -06:00 |
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fc0788f61c
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Styling
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2025-04-28 13:18:33 -07:00 |
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b5f3660101
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Merge branch 'lammps:develop' into develop
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2025-04-28 13:16:24 -07:00 |
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11f6b3483b
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Updated documentation, updated log files
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2025-04-28 13:02:47 -07:00 |
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bef695f70b
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fix copy-n-paste error
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2025-04-27 07:39:58 -04:00 |
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5169a633e5
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make sure cut_respa is initialized
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2025-04-26 17:04:14 -04:00 |
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2c27ea3706
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Fix spelling in comment
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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2025-04-26 13:32:21 -04:00 |
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4897fbb210
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Merge branch 'develop' into collected-small-fixes
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2025-04-26 00:50:58 -04:00 |
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4b2163666c
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Merge pull request #4545 from jtclemm/rheo
Small patches to various packages
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2025-04-26 00:46:49 -04:00 |
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1969c28e0c
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delete unused variables
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2025-04-25 16:35:54 -04:00 |
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d416202b71
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restore missing blank
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2025-04-25 16:16:15 -04:00 |
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46f4f5a3c0
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move JSON class back to try recover legacy builds
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2025-04-25 16:11:11 -04:00 |
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9b258d4c82
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try another variant
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2025-04-25 15:51:39 -04:00 |
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