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64d7bbb375
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Bugfix from Trung for running EAM on GPUs with OpenCL.
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2025-05-30 16:43:16 -04:00 |
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748ffe0fa6
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wrong qi*qj cuda code
correction of cutsq[mtype].z instead of extra[j].x !
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2025-03-25 03:03:28 -04:00 |
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9845e070a9
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Add cherry-picked bugfix extracted from Colvars feature branch
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2024-12-17 09:24:11 -05:00 |
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d485647d02
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Set update version to reflect upcoming LAMMPS release "29 Aug 2024 update 2"
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2024-12-16 14:56:22 -05:00 |
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d49bed3c27
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Fixes for the Colvars library
- 759 min_image fix; Saves long runs from crashes;
https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA)
- 728 Fix undefined behavior when getting the current working directory from std::filesystem
https://github.com/Colvars/colvars/pull/728 (@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)
- 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off
https://github.com/Colvars/colvars/pull/706 (@alphataubio)
- 701 Do not try accessing LAMMPS proxy object before allocating it
https://github.com/Colvars/colvars/pull/701 (@giacomofiorin)
Authors: @alphataubio, @giacomofiorin, @HanatoK, @PolyachenkoYA
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2024-12-16 17:37:31 +01:00 |
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a3cd14bb82
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fixed a bug with three_ilist when used with pair hybrid
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2024-11-12 17:32:02 -05:00 |
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7377d6cc20
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enable deprecated APIs for HDF5
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2024-11-12 00:21:49 -05:00 |
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30fabc5a28
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add LAPACK functions for matrix inversion via Cholesky decomposition
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2024-11-09 05:32:03 -05:00 |
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b8466e5caf
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update linalg for ML-QUIP
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2024-11-09 05:11:22 -05:00 |
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a8447b419d
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fix bug causing memory corruption and clean up lmp_f2c.h header
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2024-08-18 21:34:15 -04:00 |
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133dee9ac1
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Update Colvars library to version 2024-06-04
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2024-08-06 01:07:43 +02:00 |
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208216ba3d
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Merge branch 'kokkos-amd-gfx1103-support' into collected-small-fixes
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2024-07-30 08:46:22 -04:00 |
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cb6e71b72f
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fix typo
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2024-07-30 08:46:01 -04:00 |
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41254b26c7
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backward compatibility not needed
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2024-07-29 17:01:34 -04:00 |
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e6a708d253
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add support for AMD Phoenix APUs with HIP
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2024-07-28 20:49:17 -04:00 |
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26aba2c314
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silence compiler warnings
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2024-07-28 11:49:27 -04:00 |
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5501f608f5
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fix out of bound memory access bug detected by hipcc
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2024-07-28 11:25:15 -04:00 |
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1ed6e153b6
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Merge pull request #4214 from jtclemm/rheo
New multiphase fluids package
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2024-07-18 18:38:51 -04:00 |
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f94b078936
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use pkg-config instead of pkgconf consistently, since the latter comes with compatibility to the former
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2024-07-03 21:21:35 -04:00 |
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b6d11b5902
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document GSL dependency and provide build instructions for RHEO package
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2024-07-03 19:07:19 -04:00 |
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96d58bb03e
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automatically set include/libs flags for GSL, if pkg-config is available
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2024-07-03 18:32:42 -04:00 |
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e1232af867
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Missing flag and changing dependencies
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2024-07-03 16:12:17 -06:00 |
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ece17cf56f
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Adding rheo make support
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2024-07-03 15:30:33 -06:00 |
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778d11c79e
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2024-06-19 14:46:04 -04:00 |
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45508baee5
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major refactor for restart, data file handling. removal of dead code.
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2024-06-19 11:09:56 -04:00 |
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f4005e350a
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update fix plumed API version check and add reminder comments to build files
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2024-06-17 07:11:56 -04:00 |
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4be1b41aef
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class n func rename
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2024-06-17 10:03:06 +02:00 |
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a4ac48addf
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add example file and author contrib
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2024-06-14 10:13:48 +02:00 |
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575853b27a
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correct headers' author
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2024-06-13 17:11:54 +02:00 |
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1b040d7108
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white space fix
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2024-06-13 13:49:18 +02:00 |
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35cbc84329
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Update lal_dpd_coul_slater_long.cpp
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2024-06-13 10:25:56 +02:00 |
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99263ed7d7
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init_atomic with new pair name
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2024-06-12 15:41:38 +02:00 |
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3686a7fcf3
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wrong cl / cubin header file names
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2024-06-12 15:25:28 +02:00 |
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84ed769ca3
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changing the fix name and file names for coherence
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2024-06-12 15:12:55 +02:00 |
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7f1fbca66f
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update lal_base_dpd for optional charged
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2024-06-12 14:30:54 +02:00 |
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e0c2009525
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update conditions, comments, better eflag handle
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2024-06-10 11:33:58 +02:00 |
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43ce6b018a
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update Plumed support for version 2.8.4 and 2.9.1
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2024-06-09 01:30:35 -04:00 |
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85c345cf2d
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duplicate calc of r
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2024-06-07 16:51:32 +02:00 |
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f5b2eb3a80
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Update lal_dpd_charged.cu
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2024-06-07 15:16:54 +02:00 |
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aadeb1149d
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double host write, wrong dpd cond
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2024-06-07 15:14:05 +02:00 |
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afc8c752fd
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wrong kernel params
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2024-06-07 11:31:33 +02:00 |
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001063250e
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allocate extra_fields
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2024-06-07 09:05:11 +02:00 |
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7cb73ca1a1
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maybe wrong scale
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2024-06-06 11:23:38 +02:00 |
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0da8be7525
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Update lal_dpd_charged.cu
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2024-06-06 11:20:21 +02:00 |
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ce9f99e9c1
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store_answersq for ecoul
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2024-06-06 11:19:06 +02:00 |
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71d8fe564f
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wrong init var and still force...
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2024-06-06 10:55:26 +02:00 |
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06f1b1bffa
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wrong names, old var del
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2024-06-06 10:50:30 +02:00 |
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7d2764da27
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only dpd coef update
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2024-06-06 10:42:09 +02:00 |
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be298634b7
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readdress force sp_cl
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2024-06-06 10:40:13 +02:00 |
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69309cab0c
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header fix missing var
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2024-06-06 10:36:31 +02:00 |
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