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bbb3f35aa3
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"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
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2021-08-26 22:46:08 -04:00 |
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49a81d6fba
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silence compiler warnings
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2021-08-26 06:30:16 -04:00 |
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c7357d5731
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Merge remote-tracking branch 'github/master' into collected-small-changes
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2021-08-26 05:30:50 -04:00 |
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e3af1544f1
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Merge pull request #2804 from Vsevak/tip4p_fix_types
Fix atom types handling in the tip4p/gpu kernels
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2021-08-26 01:08:19 -04:00 |
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9dd1dcab30
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remove call to non-portable FDATE() function (a GNU Fortran extension)
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2021-08-25 23:56:20 -04:00 |
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61855c5058
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apply whitespace checking/fixing also to free-format Fortran files
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2021-08-25 23:46:48 -04:00 |
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45e599cb33
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modernize Fortran
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2021-08-25 23:42:07 -04:00 |
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3a3f32d3a8
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Merge branch 'master' into tip4p_fix_types
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2021-08-23 16:43:55 +03:00 |
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92b5b159e5
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replace tabs and remove trailing whitespace in lib folder with updated script
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2021-08-22 20:45:24 -04:00 |
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0123f9290f
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update Eigen3 to support the latest stable release 3.3.9
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2021-08-06 18:59:56 -04:00 |
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eb52f7c290
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Update Colvars to version 2021-08-06 (silence Coverity Scan warnings)
Also include PDF copy of the manual forgotten in previous PR.
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2021-08-06 10:32:37 -04:00 |
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2a9be42758
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Update Colvars to version 2021-08-03
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2021-08-03 18:03:18 -04:00 |
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f39c5178d8
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update plumed to version 2.7.2 and drop workaround for 2.7.1
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2021-07-27 09:56:52 -04:00 |
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94ce07b2de
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Merge branch 'lammps:master' into tip4p_fix_types
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2021-07-21 14:09:39 +03:00 |
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88c8d1a3c6
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rename "minimal" preset to "basic"
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2021-06-30 20:39:17 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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c582d5b5ce
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update path to examples in README files
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2021-06-29 15:58:08 -04:00 |
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d52cd88492
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rename USER-QUIP to ML-QUIP
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2021-06-29 15:55:41 -04:00 |
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fd24820603
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rename USER-PACE to ML-PACE
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2021-06-29 15:45:50 -04:00 |
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031e537d3f
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rename USER-HDNNP to ML-HDNNP
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2021-06-29 15:38:45 -04:00 |
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d982d153f8
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Fix conditions for correct results on other types
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2021-06-18 18:26:53 +03:00 |
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8fef6a10dd
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Fix atom types handling in the tip4p/gpu kernels
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2021-06-18 00:52:23 +03:00 |
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8ea9179a00
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Correct device pointer datatype in HIP UCL_Const
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2021-06-02 15:46:57 -04:00 |
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62423b0c75
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Disable new GPU neighbor for HIP
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2021-06-02 15:45:06 -04:00 |
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b4e5298bf8
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Merge pull request #2783 from stanmoore1/kk_update_3.4.1
Update Kokkos library in LAMMPS to v3.4.1
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2021-05-27 15:10:34 -04:00 |
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76a472d8b8
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Merge pull request #2640 from ndtrung81/eam-gpu
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
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2021-05-27 12:11:13 -04:00 |
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7d2f252568
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Update Kokkos library in LAMMPS to v3.4.1
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2021-05-27 08:45:16 -06:00 |
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9e1db61b41
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Merge branch 'master' into pair-style-nnp
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2021-05-25 16:44:55 -04:00 |
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fdfa761f45
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update mesont fortran library sources
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2021-05-24 15:53:44 -04:00 |
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63ecb77303
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fix some more URLs
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2021-05-24 15:38:27 -04:00 |
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7dee0b0633
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Merge branch 'gpu-updates' into eam-gpu
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2021-05-24 00:24:04 -04:00 |
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0e1fa44b9d
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fix compilation error on latest intel OpenCL compiler due to missing tagint definition
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2021-05-22 13:16:31 -04:00 |
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e01502d349
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Finished build doc pages
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2021-05-21 18:18:46 +02:00 |
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fe93603d15
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Merge branch 'eam-gpu' of https://github.com/ndtrung81/lammps into eam-gpu
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2021-05-19 10:59:47 -05:00 |
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8af6e58a7f
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Fixed a bug with the eam kernel for screening out pairs that are excluded by the pair style (when eam is a sub-style in pair hybrid)
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2021-05-19 10:56:51 -05:00 |
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5dbf9f754e
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Merge branch 'master' into eam-gpu
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2021-05-18 14:19:39 -04:00 |
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31a55f1f76
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Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
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2021-05-16 22:54:29 +02:00 |
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7c0d632dfb
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Fix bug in MDI checksums
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2021-05-13 12:08:58 -04:00 |
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74db24110f
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Fix bug when using mdi_engine command in parallel
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2021-05-12 18:31:10 -04:00 |
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b21479e20a
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Added initial MolSSI Driver interface
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2021-05-12 18:31:10 -04:00 |
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058d56cf5c
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Merge pull request #2733 from stanmoore1/kk_update_3.4.0
Update Kokkos library in LAMMPS to v3.4.0
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2021-05-12 17:00:44 -04:00 |
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dfb15e76c3
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Merge branch 'master' of https://github.com/lammps/lammps into kk_update_3.4.0
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2021-05-12 08:14:03 -06:00 |
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5591b0f33d
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Merge branch 'master' into smooth-gpu
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2021-05-11 23:59:14 -04:00 |
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2013c478ed
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Traditional make process auto-download works
Implemented via Install.py script
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2021-05-12 00:06:31 +02:00 |
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442a829b1e
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changed author
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2021-05-12 00:40:38 +03:00 |
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5865ced9c7
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minor change
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2021-05-12 00:25:51 +03:00 |
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d3186b74f7
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updated
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2021-05-12 00:14:27 +03:00 |
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5b8763c471
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Merge branch 'lammps:master' into smooth-gpu
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2021-05-11 22:22:33 +03:00 |
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85acf0b067
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Remove unused imports
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2021-05-10 18:42:27 -04:00 |
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