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3dea3188aa
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Added a simple neural network potential
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2020-12-15 12:14:03 -07:00 |
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bf0acf9581
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Tried to distinguish MLIAP package with Python support from PYTHON package
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2020-12-09 17:38:31 -07:00 |
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8f10691ae6
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Added link to on-line build info
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2020-12-09 17:33:29 -07:00 |
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b8a7edfaa1
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Tried to distinguish MLIAP package with Python support from PYTHON package
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2020-12-09 17:27:20 -07:00 |
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4964a56974
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Tweaked build instructions
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2020-12-09 17:12:35 -07:00 |
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56feb03b38
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Edits to README
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2020-12-09 16:51:36 -07:00 |
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cc222791a5
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use variables to infer filenames from original .pyx source
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2020-12-09 10:47:06 -05:00 |
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f7e0fbf064
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update MLIAP readme files
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2020-12-09 10:28:40 -05:00 |
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50a9ac92a7
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update docs for MLIAP some more
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2020-12-09 10:28:27 -05:00 |
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ddcd5a3c2e
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small CMake tweaks and cleanups
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2020-12-09 10:28:12 -05:00 |
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c4ee2f2e42
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don't need Python interpreter for compiling the PYTHON package
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2020-12-08 00:28:16 -05:00 |
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5b6b327a5d
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fix CMake errors
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2020-12-08 00:04:54 -05:00 |
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77168b5105
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delete hack
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2020-12-07 18:32:11 -05:00 |
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161fdbd7ec
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whitespace
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2020-12-07 18:30:41 -05:00 |
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1e8391b324
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Merge branch 'master' into mliappy3
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2020-12-07 18:30:21 -05:00 |
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9feb7414f1
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Merge pull request #2510 from athomps/wurtzite-error
Fixed error in Wurtzite script and added more explanation
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2020-12-07 18:20:15 -05:00 |
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2ccb39b54c
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doc updates
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2020-12-07 18:08:13 -05:00 |
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3eb22e2406
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cleanup and compilation for python off
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2020-12-07 17:47:21 -05:00 |
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280c19cf32
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rename CMake configuation variable to MLIAP_ENABLE_PYTHON to be more consistent with other packages
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2020-12-07 17:46:54 -05:00 |
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3f5a896aab
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update build system to make it auto-adapt to include python support or not into MLIAP
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2020-12-07 17:35:10 -05:00 |
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d350f46a2c
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Fixed error in Wurtzite script and added more explanation
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2020-12-07 09:22:34 -07:00 |
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3ed41295cd
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Tweaked build instructions
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2020-12-04 15:01:39 -07:00 |
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ed7775f083
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Added blessed log files
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2020-12-04 14:48:02 -07:00 |
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2654aca658
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Added blessed examples
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2020-12-04 14:04:35 -07:00 |
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851f0775f1
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Fixed spelling errors
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2020-12-04 11:59:01 -07:00 |
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d1422aa109
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Removed MLIAPPY package from docs
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2020-12-03 19:46:19 -07:00 |
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05bd2c5375
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Added some author credits
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2020-12-03 19:37:07 -07:00 |
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36a5e9d20e
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Added some author credits
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2020-12-03 19:36:52 -07:00 |
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3c34bdfded
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Updated the build files
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2020-12-03 19:04:53 -07:00 |
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16f11f3421
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Moved all mliappy files in to src/MLIAP and examples/mliap
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2020-12-03 18:40:01 -07:00 |
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664ed0f850
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Merge remote-tracking branch 'origin/mliappy2' into mliappy3
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2020-12-03 17:37:26 -07:00 |
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973382295b
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Clean up file
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2020-12-03 16:47:27 -07:00 |
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97b77e0f13
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Added preprocessor flag
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2020-11-30 19:29:28 -07:00 |
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280c2258c7
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Trying to recover from README merge conflict
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2020-11-30 16:20:28 -07:00 |
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5ea9d97024
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Merge pull request #2498 from rbberger/next_lammps_version
Step version string for next LAMMPS release
patch_30Nov2020
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2020-11-30 17:58:01 -05:00 |
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cec3e08569
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Merge pull request #2499 from rbberger/small_changes
Small changes before next release
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2020-11-30 17:57:35 -05:00 |
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302d024909
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Make reaxc test case less sensitive
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2020-11-30 17:03:10 -05:00 |
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85a69cedcf
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whitespace
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2020-11-30 15:40:32 -05:00 |
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b5d43f1570
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Merge branch 'master' into small_changes
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2020-11-30 15:39:25 -05:00 |
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cf608d221c
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Merge pull request #2436 from stanmoore1/eam_tweaks
Kokkos EAM tweaks for V100
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2020-11-30 15:38:16 -05:00 |
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c6eed8c3e1
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Merge pull request #2497 from stanmoore1/kk_update_3.2.1
Update Kokkos library in LAMMPS to v3.2.1
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2020-11-30 15:37:55 -05:00 |
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40dd4e57fb
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Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
Bond/react: molecule keyword + bugfixes
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2020-11-30 15:35:14 -05:00 |
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ce3c92d52e
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Avoid duplicate doc target
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2020-11-30 14:55:35 -05:00 |
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14f691f0af
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Add support for NVIDIA OpenCL in Ubuntu gpu containers
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2020-11-30 14:46:24 -05:00 |
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a67c4d8d05
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Fix Kokkos verison
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2020-11-30 12:23:33 -07:00 |
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0f27ba34b0
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whitespace
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2020-11-30 13:33:09 -05:00 |
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5ffba2d2fa
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step version string for next LAMMPS release
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2020-11-30 13:27:35 -05:00 |
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ec7d3dd84c
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Add tweak suggested by @weinbe2 to reduce memory reads
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2020-11-30 11:21:16 -07:00 |
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369197fd5e
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Update KOKKOS.cmake
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2020-11-30 10:55:40 -07:00 |
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e2e86bbffa
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Merge pull request #2486 from tomswinburne/master
Very minor bug fix for NEB
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2020-11-30 12:55:21 -05:00 |
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