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1a0095e51b
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Use utils::logmesg() and fmt::format()
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2020-06-23 08:32:17 -04:00 |
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b9d989769d
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pair style zbl does not have restart support
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2020-06-23 08:26:55 -04:00 |
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2e48ea8680
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include MLIAP package in cross-compiler builds
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2020-06-23 07:11:30 -04:00 |
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66414067c8
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add tests for SNAP package
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2020-06-23 06:51:42 -04:00 |
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fae96f07d9
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single_enable and respa_enable may only be set if *all* styles support it.
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2020-06-23 06:51:10 -04:00 |
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3d6095c278
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Merge branch 'master' into pair-potential-file-unit-convert
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2020-06-23 05:40:32 -04:00 |
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1e8ea3af82
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add comparisons for pressure (atm vs. bar)
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2020-06-23 00:10:46 -04:00 |
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bfef46539f
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add unit conversion test for pair style sw
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2020-06-22 23:29:33 -04:00 |
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fc197ce2aa
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add transparent unit conversion to pair style sw
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2020-06-22 23:29:15 -04:00 |
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a7436a7b76
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adjust lj/cut parameters to produce smaller forces
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2020-06-22 23:28:58 -04:00 |
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0d7aed3234
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remove debug code
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2020-06-22 23:28:18 -04:00 |
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516a31796e
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need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
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2020-06-22 23:12:11 -04:00 |
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a0fdb6af47
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silence compiler warning
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2020-06-22 22:34:08 -04:00 |
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fc090c22f4
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fix typo
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2020-06-22 22:24:06 -04:00 |
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ae0957bd61
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use atom id instead of local index to test per-atom data
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2020-06-22 22:19:55 -04:00 |
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13d56f3cad
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Merge branch 'master' into test-updates
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2020-06-22 21:00:33 -04:00 |
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669e8e6fc9
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Merge remote-tracking branch 'github/master' into mliap
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2020-06-22 20:58:29 -04:00 |
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5e1187832f
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Merge pull request #2181 from akohlmey/redo-msm-leak-fix
Redo MSM leak fix with fewer modifications to the code
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2020-06-22 20:57:59 -04:00 |
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5291a4611c
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Merge pull request #2180 from akohlmey/atomvec-deallocate-fix
Deallocate per-atom data less aggressively so replicate command keeps working
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2020-06-22 20:53:27 -04:00 |
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132afb32f4
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add note about dependency on SNAP in the MLIAP overview page
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2020-06-22 19:46:44 -04:00 |
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8d5a9ad4af
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implement alternate version of MSM leak fix
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2020-06-22 19:28:24 -04:00 |
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afe6484c44
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Revert "reorganize memory (de-)allocation and fix substantial memory leak in MSM"
This reverts commit f78671c1a4.
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2020-06-22 19:15:28 -04:00 |
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198258766d
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ensure that per-arrays are only freed if the last atom style instance is deleted
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2020-06-22 18:59:09 -04:00 |
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6fbcb84819
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Update dynamical matrix examples
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2020-06-22 15:26:04 -07:00 |
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b29b3d52f6
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initial implementation of automated unit conversion.
this includes a tester program and implementation into pair style tersoff
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2020-06-22 17:57:05 -04:00 |
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3fffe20463
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Merge pull request #2172 from weinbe2/fea-snap-yi-aosoa
SNAP optimizations - AoSoA data layouts, chem snap indexing conventions, misc perf improvements
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2020-06-22 13:54:06 -04:00 |
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6e714fec42
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fix underline
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2020-06-22 13:40:30 -04:00 |
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73ed317254
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Added compute_mliap.cpp/h to MLIAP package
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2020-06-22 11:38:02 -06:00 |
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1f3c3bfb3c
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snap is listed twice
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2020-06-22 13:30:54 -04:00 |
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ac48f2dd67
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add a hard dependency of MLIAP on SNAP
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2020-06-22 13:30:43 -04:00 |
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b0dd93f06f
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Whitespace tweak
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2020-06-22 10:50:31 -06:00 |
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5a1882e00d
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Merge branch 'mliap' of github.com:athomps/lammps into mliap
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2020-06-22 12:01:34 -04:00 |
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18597a6389
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Removed computes
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2020-06-22 10:00:19 -06:00 |
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8eb6c2e037
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Merge branch 'mliap' of github.com:athomps/lammps into mliap
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2020-06-22 11:40:22 -04:00 |
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743a14aea0
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Fixed incomplete documentation entries for mliap
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2020-06-22 09:35:16 -06:00 |
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233b56105a
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Merge branch 'master' into mliap
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2020-06-22 11:24:49 -04:00 |
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75114afc0e
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integrate MLIAP package into CMake procedure
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2020-06-22 11:24:44 -04:00 |
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bbd9af0d6f
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Fixed a few minor problems
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2020-06-22 09:11:38 -06:00 |
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10ace11c0b
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Fixed spelling and false positives
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2020-06-21 21:10:03 -06:00 |
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9238c2a624
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Finished first version of MLIAP package
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2020-06-21 19:57:08 -06:00 |
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549c6343f3
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Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
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2020-06-21 18:05:34 -06:00 |
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564974b6a4
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Merge remote-tracking branch 'origin/ml_chem_snap'
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2020-06-21 16:07:03 -06:00 |
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ab42123005
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add test for atom style sphere
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2020-06-21 16:56:04 -04:00 |
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a98d03ee0e
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add missing linefeed
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2020-06-21 16:55:55 -04:00 |
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7bb4a2a81a
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Fix a typo in the GPU Docs
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2020-06-21 19:37:59 +03:00 |
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0ba701acd7
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Remove trailing space
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2020-06-20 17:25:16 +03:00 |
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723b9e6760
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Try to keep compatibility with deprecated ROCm hcc compiler
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2020-06-20 15:17:54 +03:00 |
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55d6f1a34f
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Fixed variable name to be more consistent with rest of code.
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2020-06-19 19:33:17 -04:00 |
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f5a31fefdc
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Merge pull request #2171 from athomps/orientorder-components-parity
Switched the sign of spherical harmonics for m odd
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2020-06-19 18:46:15 -04:00 |
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9f6b2e97b1
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Merge pull request #2169 from lammps/hyper-debug
Tweaks to local hyper dynamics
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2020-06-19 17:17:56 -04:00 |
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