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998b76520e
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Merge pull request #2830 from akohlmey/opencl-loader-3.0.8
Update OpenCL ICD loader and headers to latest spec 3.0.8
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2021-07-12 11:44:34 -04:00 |
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dfa5ecdc74
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Merge pull request #2736 from akohlmey/nofdotr-tests-and-updates
Fix issues exposed by running pair style unit tests with `pair_modify nofdotr`
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2021-07-12 11:10:47 -04:00 |
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05f28661f2
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temporarily skip some tests for REAXFF until working on PR #2708
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2021-07-12 05:43:04 -04:00 |
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bc4f2b65ae
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the INTEL package does not support pair_modify nofdotr
- no need to test for it
- add a check and report an error if the nofdotr setting is used
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2021-07-12 05:19:41 -04:00 |
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bc08d9a973
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temporarily skip testing pair_modify nofdotr for reax/c until we merge PR #2708
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2021-07-11 20:14:10 -04:00 |
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6134164ad3
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pair style rann does not support per-atom stress or pair_modify nofdotr
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2021-07-11 20:03:52 -04:00 |
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d774cd5ddc
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fix sign errors and pair_modify nofdotr behavior for pair style bop
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2021-07-11 19:27:49 -04:00 |
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7e3e786530
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fix up pair style polymorphic for pair_modify nofdotr
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2021-07-11 19:19:41 -04:00 |
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90e0de8dca
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update MEAM package to correctly handle pair_modify nofdotr
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2021-07-11 16:32:46 -04:00 |
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5e096a7f9f
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correct ev_tally4() for pair_modify nofdotr
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2021-07-11 16:04:17 -04:00 |
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51d082ff2b
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reformat comments
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2021-07-11 14:57:00 -04:00 |
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eecc012525
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sphinx 4.1.0 failes to parse utils::logmesg(lmp,format,...) template function
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2021-07-11 14:56:47 -04:00 |
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41a434ae1f
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fix compilation issues with new/old Intel compilers
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2021-07-11 14:09:17 -04:00 |
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b47a212b17
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initialize "me" before using it.
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2021-07-11 13:55:00 -04:00 |
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0dcca23cdb
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whitespace
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2021-07-11 09:22:38 -04:00 |
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283da2649a
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fixes for pair_modify nofdotr
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2021-07-11 09:16:47 -04:00 |
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50da38722a
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make airebo compatible with pair_modify nofdotr
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2021-07-11 08:47:30 -04:00 |
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a4748b4c28
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update several MANYBODY potentials for pair_modify nofdotr
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2021-07-11 08:20:20 -04:00 |
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9898941169
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update tersoff docs about tersoff/intel requiring intel compilers
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2021-07-11 08:00:01 -04:00 |
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03c55c14bc
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avoid unneeded computations/tallying, small cleanups
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2021-07-11 01:10:19 -04:00 |
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0e440f9a42
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more general mapping of tersoff/intel to tersoff when non-Intel compiler is used
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2021-07-11 00:56:14 -04:00 |
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467410d934
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recover compilation due to changes in utility functions. still needs fixing
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2021-07-11 00:55:45 -04:00 |
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f82096c46c
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correct nofdotr handling for tersoff styles
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2021-07-11 00:55:22 -04:00 |
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bfc9df1302
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exclude tersoff/intel. fix newton off instantiation.
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2021-07-11 00:53:26 -04:00 |
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eff03f1493
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reformat and use std::numeric_limits<double>::min() instead of DBL_MIN (Posix-only)
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2021-07-10 23:40:30 -04:00 |
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2d9ea81b94
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fix bug with virial tally in edip/omp
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2021-07-10 23:18:27 -04:00 |
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0e55c2c4f2
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Merge branch 'master' into nofdotr-tests-and-updates
# Conflicts:
# unittest/cplusplus/test_lammps_class.cpp
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2021-07-10 22:36:43 -04:00 |
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8323b402fb
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update OpenCL ICD loader and headers to latest spec (3.0.8) from 2021-06-30
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2021-07-08 14:49:54 -04:00 |
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b2a396da3c
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Merge pull request #2828 from tomswinburne/snap-scale
Adding scale parameter to pair/snap for fix/adapt
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2021-07-07 16:10:11 -04:00 |
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c9ddee5e38
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Merge pull request #2824 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2021-07-06 20:58:23 -04:00 |
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91790e8586
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Update Commands_kspace.rst
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2021-07-06 20:21:34 -04:00 |
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18f5ef1a76
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Merge pull request #2826 from akohlmey/collected-small-changes
Collected small changes
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2021-07-06 19:35:17 -04:00 |
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5f7766a71c
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Merge pull request #2823 from Ruyk/master
use SYCL team_reduce to mimic cuda __syncthreads_count
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2021-07-06 16:38:18 -04:00 |
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d041e5cba0
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we require at least zstd API version 1.4
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2021-07-06 13:39:07 -04:00 |
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c805040e14
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two more uses of temporary variable
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2021-07-06 13:10:40 -04:00 |
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0614cb16bb
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add missing dependency
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2021-07-06 13:07:08 -04:00 |
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9b31ed511b
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Merge branch 'fm' into ssc
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2021-07-06 17:31:58 +02:00 |
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71f82e81d7
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Merge branch 'snap-scale' into fm
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2021-07-06 17:23:24 +02:00 |
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40e83088b0
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update SNAP unit tests for added extract keyword
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2021-07-06 11:11:35 -04:00 |
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3675bef2b0
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doc
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2021-07-06 14:06:27 +02:00 |
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2c0b87573f
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remove whitespace
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2021-07-06 10:34:59 +02:00 |
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edf623bc82
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remove whitespace
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2021-07-06 10:33:46 +02:00 |
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ee751cf040
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remove whitespace
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2021-07-06 10:33:28 +02:00 |
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f84ab6f26b
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clarify fix nve impact
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2021-07-04 19:21:09 -04:00 |
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455b7b9392
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remove single precision floating point math and reformat
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2021-07-04 18:24:46 -04:00 |
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a61e79ad72
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avoid integer overflow issues reported by CodeQL
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2021-07-03 17:38:48 -04:00 |
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4b42b51006
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fix broken links
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2021-07-03 16:23:55 -04:00 |
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b314c83266
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fix up mistyped package names
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2021-07-03 16:19:15 -04:00 |
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c61480eace
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fix indexing for pppm/disp/dielectric
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2021-07-03 16:12:52 -04:00 |
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da06535be5
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fix doc build warnings
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2021-07-03 16:06:43 -04:00 |
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