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f136bcbef7
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Merge pull request #3465 from weinbe2/feature/snap-packed-idx
Packed Clebsch-Gordon look-up tables for SNAP/Kokkos
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2022-09-30 17:35:10 -04:00 |
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756d24ff9e
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Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
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2022-09-30 16:02:26 -05:00 |
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2538929d76
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update tests for recent changes and with more death tests.
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2022-09-30 15:06:46 -04:00 |
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cbe83701c1
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better checking for valid data for format style variables
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2022-09-30 15:06:25 -04:00 |
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b48868d70b
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better document format style variable behavior
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2022-09-30 15:05:56 -04:00 |
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172106717d
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must match the entire string
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2022-09-30 15:05:41 -04:00 |
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a9701f54cb
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HIP tuning
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2022-09-30 14:53:37 -04:00 |
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6669b493a4
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Merge branch 'develop' of https://github.com/lammps/lammps into feature/snap-packed-idx
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2022-09-30 13:18:27 -04:00 |
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08acd321f1
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add more dedicated tests for format style variables
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2022-09-30 09:58:05 -04:00 |
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ec0bc5aa5e
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improve detection of invalid format strings. allow to replace format style variables
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2022-09-30 09:57:42 -04:00 |
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fce0877cac
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update and remove obsolete parts
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2022-09-30 09:49:57 -04:00 |
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038ad3a038
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portability improvement
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2022-09-30 09:02:14 -04:00 |
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8ee17edcab
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Implemented more unit tests; stuck on atomfile
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2022-09-29 23:39:39 -05:00 |
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a7071fea78
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Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
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2022-09-29 19:28:15 -05:00 |
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afc35aa7b0
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Merge pull request #3462 from akohlmey/pdlammps-howto
Add peridynamics howto document
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2022-09-29 14:33:46 -04:00 |
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09948f11be
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make equation references explicit since .. math:: + 🏷️ does not work with latex
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2022-09-29 13:54:09 -04:00 |
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6962b43e70
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Pack idxcg_block in with idxz
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2022-09-29 09:56:20 -07:00 |
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60f73b33bf
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Merge branch 'develop' into feature/snap-packed-idx
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2022-09-29 09:50:33 -07:00 |
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c6eb6d858b
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implement numbered equations and equation references
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2022-09-29 12:04:43 -04:00 |
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96c0d39be2
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Merge branch 'develop' into pdlammps-howto
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2022-09-29 10:42:34 -04:00 |
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f78c350fa8
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Merge pull request #3459 from akohlmey/collected-small-changes
Collected small changes and updates
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2022-09-29 10:39:17 -04:00 |
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3ab8f6ea16
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Finished docs for everything currently implemented
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2022-09-29 09:14:49 -05:00 |
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c068c226cc
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consolidate fortran test keeper modules into a single module
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2022-09-29 09:47:40 -04:00 |
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494821725e
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Merge pull request #3463 from wmbrownIntel/gpu_timer_hostview_fix
GPU Package - OpenCL Timer Fix and Unnecessary Device Allocation Fix
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2022-09-29 08:56:48 -04:00 |
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8e073c3335
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reference the Howto from the rest of the manual. Spelling fixes.
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2022-09-29 07:43:01 -04:00 |
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777a074744
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Convert PDLAMMPS user doc from latex to sphinx
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2022-09-29 06:57:52 -04:00 |
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fb675028b9
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whitespace
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2022-09-29 02:42:11 -04:00 |
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6c0da8cbaf
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Wrote documentation for extract_fix, extract_variable
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2022-09-29 01:07:46 -05:00 |
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71464d8314
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GPU Package: Fixing logic in OpenCL backend that could result in unnecessary device allocations.
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2022-09-28 22:30:09 -07:00 |
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6e34d21b24
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GPU Package: Switching back to timer disabling with multiple MPI tasks per GPU. Logic added to prevent mem leak.
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2022-09-28 21:02:16 -07:00 |
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1d4297e2dd
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Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
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2022-09-28 22:09:26 -05:00 |
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e22699197d
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Added flush_buffers
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2022-09-28 07:40:06 -05:00 |
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6109090d40
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Merge branch 'lammps:develop' into fortran-further-tinkering
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2022-09-27 20:02:06 -05:00 |
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77fb3e8af8
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improve error messages
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2022-09-27 20:55:55 -04:00 |
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90384371c0
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this is redundant, since we set one_coeff and thus * * is required
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2022-09-27 20:55:45 -04:00 |
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de28c9b19c
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propagate new pace lib version tage and hash to lib/pace/Install.py
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2022-09-27 15:27:43 -04:00 |
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5da63b1e1d
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Merge branch 'develop' into feature/pace-al
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2022-09-27 14:01:58 -04:00 |
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7fe9d087db
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move reusable fortran modules to keep data to a separate file
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2022-09-27 14:01:01 -04:00 |
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256f385be4
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avoid race condition
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2022-09-27 13:20:39 -04:00 |
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36d22b9d00
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silence compiler warnings
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2022-09-27 13:20:25 -04:00 |
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2f231bcd50
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update documentation: explain fix_modify pair every N
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2022-09-27 17:15:20 +02:00 |
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502fd0eff8
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ML-PACE.cmake: update tag and MD5 hashsum
pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
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2022-09-27 17:04:16 +02:00 |
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2072e08624
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added get_last_error_message; still working on its unit test
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2022-09-26 21:56:03 -05:00 |
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3e9dca3017
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Implement alternate and recommended way to set properties of abstract base class
See: https://github.com/lammps/lammps/security/code-scanning/476
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2022-09-26 21:01:22 -04:00 |
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7238a29cb7
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improve version tag regexp to match cases with leading blanks
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2022-09-26 20:39:46 -04:00 |
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0fe739eb35
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Merge branch 'develop' into collected-small-changes
# Conflicts:
# doc/utils/sphinx-config/false_positives.txt
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2022-09-26 20:34:37 -04:00 |
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be98b5a168
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Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
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2022-09-26 20:33:17 -04:00 |
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1dc3c8fc26
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remove hippynn examples
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2022-09-26 19:56:00 -04:00 |
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10068a0fde
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Merge pull request #3461 from julient31/llg-correction
Correction of some LL features in the SPIN package
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2022-09-26 14:56:36 -04:00 |
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1eb3d50c22
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simplify/modernize
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2022-09-26 13:38:35 -04:00 |
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