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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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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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2fa9cc7ae1
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correct
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2025-04-29 17:52:48 -04:00 |
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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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053792ed47
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fix typo detected by copilot
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2025-04-28 23:14:54 -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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440e24c60e
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Merge pull request #4559 from lammps/gcmc-eatom
Added atomic energy option for energy change calculation in fix sgcmc
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2025-04-28 22:26:15 -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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e5854ced41
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backward compatibility not needed here
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2025-04-28 18:56:32 -04:00 |
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0768aac1fd
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update Qt platform version for flatpak build to latest 5.15 branch
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2025-04-28 18:45:57 -04:00 |
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75d3d79fca
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open available error URLs with double click or from context menu
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2025-04-28 18:25:40 -04:00 |
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db3d93210d
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highlight error URLs in logwindow
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2025-04-28 10:56:37 -04:00 |
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7151f261a0
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address sphinx formatting issue due to added paragraph
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2025-04-27 10:04:41 -04:00 |
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31b18ad24e
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update help index table
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2025-04-27 10:03:35 -04:00 |
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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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1a1f4b1a82
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correct reference
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2025-04-26 02:17:54 -04:00 |
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092df8ed8f
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add copyright header
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2025-04-26 00:56:47 -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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40d8e1b95f
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Merge pull request #4535 from Bibobu/plot_forces_tool
Adding python tool to plot tabulated forces
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2025-04-26 00:50:32 -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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7102cc2588
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use bold font for column titles
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2025-04-25 20:31:16 -04:00 |
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f1edc7f222
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whitespace
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2025-04-25 20:15:36 -04:00 |
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706aa19710
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Use type/ratio instead of type/fraction to select charged types
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2025-04-25 20:05:09 -04:00 |
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67c6dc492b
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update to ScaFaCoS version 1.0.4
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2025-04-25 20:03:06 -04:00 |
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d406289a7a
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propagate changes from library.cpp/library.h to swig and plugin interface
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2025-04-25 17:04:32 -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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f577dcb28b
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Merge pull request #4570 from akohlmey/collected-small-changes
More small changes to recover builds of "develop"
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2025-04-25 16:30:16 -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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1597019419
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another small tweak
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2025-04-25 15:44:52 -04:00 |
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c8b841b08e
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small tweak
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2025-04-25 15:31:32 -04:00 |
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3b9ddf7a1f
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spelling
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2025-04-25 14:59:42 -04:00 |
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cab78b2c0d
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correct docs related to adding explicit Coulomb interactions
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2025-04-25 14:15:01 -04:00 |
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734bc915e2
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must include third_party folder with legacy build
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2025-04-25 14:14:20 -04:00 |
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3c5e85a7c0
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Merge pull request #4550 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-04-25 13:46:59 -04:00 |
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9e26d8b569
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Missing derivative for RK0
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2025-04-25 10:19:28 -06:00 |
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43fcf6eccc
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use ioffset variable.
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2025-04-25 11:44:03 -04:00 |
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d25d0cbc7e
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Merge pull request #4562 from mateors6/lj/pirani
Add pair style lj/pirani
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2025-04-25 11:27:58 -04:00 |
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8e07d48518
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GitHub has stopped support for subversion in 2024. Remove note from 2016.
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2025-04-24 18:42:19 -04:00 |
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d4ba5d1fe6
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Fixing bug in minimum density
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2025-04-24 10:53:17 -06:00 |
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a1fc036e25
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Fix typo in src/timer.cpp
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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2025-04-24 07:53:05 -04:00 |
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