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a54f0b684d
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Moved temp variables inside the loop over neighbors
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2022-08-03 10:56:52 -05:00 |
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e980838ae2
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Added timings for real-space and k-space portions for the terms
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2022-08-02 16:45:06 -05:00 |
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a6066bab4d
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Called the induce real-space term before the kspace term
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2022-07-29 13:01:57 -05:00 |
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93784f35e3
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Added ucl_erfc to the opencl, cuda and hip backends; reverted to using erfc instead of approximation to ensure double-precision matches
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2022-07-25 15:34:44 -05:00 |
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288fd5add4
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Updated the python scripts under tools/tinker to the latest version in develop
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2022-07-19 15:18:17 -05:00 |
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66ee2bf989
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Cleaned up
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2022-07-14 11:01:30 -05:00 |
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0c44bd1086
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Rearranged the order of real-space and kspace part of ufield0c(), delayed device-host transfer from umutual2b() to overlap with kspace part
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2022-07-08 14:45:31 -05:00 |
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78d6df5ba9
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Removed temporary arrays in hippo/gpu induce, flipped sign of the viriral terms in torque2force in hippo/gpu
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2022-07-06 11:17:08 -05:00 |
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675c2d38a3
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Flipped sign of forces and virial terms in the hippo kernels
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2022-07-05 14:37:26 -05:00 |
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8328866611
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Added checks for the gpu variant of pair amoeba/hippo in improper/amoeba and fix amoeba/bitorsion
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2022-07-05 11:02:31 -05:00 |
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ee5afdc146
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Updated all the gpu ready terms
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2022-07-04 23:24:31 -05:00 |
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5dab809522
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Flipped force sign in polar_real, made sure that multipole_real is true for precompute() to be invoked, ubdirect2b() is segfault and needs work
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2022-07-04 01:38:22 -05:00 |
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f4900d131a
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Working on the multipole term on the gpu side, incorrect virials
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2022-07-01 16:26:25 -05:00 |
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a14f0cfd6c
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Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
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2022-06-28 12:54:27 -05:00 |
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74d1d391b5
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fix comm issue with fix bitorsion
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2022-06-24 18:14:07 -06:00 |
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1817b12332
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Merge branch 'develop' into amoeba
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2022-06-24 17:01:46 -06:00 |
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ae18e1e01c
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Merge pull request #3310 from akohlmey/next_patch_release
Update version strings for the next patch release
patch_23Jun2022
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2022-06-22 16:26:46 -04:00 |
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ad35bbcb65
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Merge pull request #3309 from akohlmey/collected-small-fixes
More fixes and small changes for the stable release
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2022-06-22 15:16:01 -04:00 |
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1099199e93
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remove any remap related documentation. add paragraph about file compatibility
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2022-06-22 14:22:23 -04:00 |
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c5999df303
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remove dead code and silence compiler warning about it
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2022-06-22 10:32:03 -04:00 |
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9b8c19c1a5
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correct docs about how to get synchronized timings
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2022-06-22 10:24:56 -04:00 |
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2fb3608462
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update/correct contact info
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2022-06-22 07:06:16 -04:00 |
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37f056c455
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get array and vector sizes from the avaiable APIs
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2022-06-22 07:06:00 -04:00 |
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49331be33e
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simplify
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2022-06-22 07:05:30 -04:00 |
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3f6add4c40
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Merge branch 'fortran2_updates' of github.com:hammondkd/lammps into collected-small-fixes
# Conflicts:
# examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
# examples/COUPLE/fortran2/LAMMPS-wrapper.h
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2022-06-22 06:41:37 -04:00 |
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c0b109f715
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Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2
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2022-06-21 20:53:45 -05:00 |
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b0c673d856
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updates from Karl Hammond to adjust his email and correct an error message
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2022-06-21 20:37:20 -04:00 |
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b0f4ef8a39
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update docs for noremap option to read_restart
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2022-06-21 20:19:13 -04:00 |
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7d49ad5924
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enable remap for restarting by default, add noremap option
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2022-06-21 19:42:17 -04:00 |
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6815b27cd5
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step version strings for the next patch release
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2022-06-21 08:52:11 -04:00 |
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ad20e54638
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fix typos
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2022-06-20 23:19:00 -04:00 |
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ec46510d2e
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add local extract_compute() tests
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2022-06-20 23:07:01 -04:00 |
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033af0c507
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add unit test for extracting local vector and array via numpy
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2022-06-20 18:48:50 -04:00 |
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78129f9078
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update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
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2022-06-20 18:23:20 -04:00 |
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ac615059a7
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update some linewraps for 100 col limit
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2022-06-20 18:15:02 -04:00 |
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ffc5b12c5f
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correct handling data of local computes which always needs to check rows and cols
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2022-06-20 18:10:57 -04:00 |
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3828c857f7
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accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
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2022-06-20 18:10:19 -04:00 |
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063fc47f64
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tweak to avoid test failure on FreeBSD
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2022-06-19 06:38:14 -04:00 |
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f831a776be
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correct python example
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2022-06-18 22:25:32 -04:00 |
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b46773e398
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add support for writing a dump file footer
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2022-06-17 15:53:04 -04:00 |
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fe1feb58d8
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Merge pull request #3306 from akohlmey/makewheel-fix
Fix issues with building a wheel file during 'make install-python'
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2022-06-17 11:58:18 -04:00 |
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deac9f05b1
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move the created wheel to the build folder at the end
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2022-06-17 08:05:28 -04:00 |
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18f9e5836b
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support installing the built wheel into virtual environment, if active
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2022-06-17 06:52:25 -04:00 |
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21b3020a97
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make the "makewheel.py" script independent from the activate_this.py script
The "activate_this.py" script only seems to be included in virtualenv,
but not venv. Now we implement its effect directly.
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2022-06-17 00:10:06 -04:00 |
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dd3aab0c66
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Merge pull request #3300 from lammps/doc-package-update
Update package affiliation for Zhen Li
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2022-06-16 18:04:45 -04:00 |
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58152cdc68
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Merge pull request #3304 from lammps/dependabot/github_actions/actions/cache-3
Bump actions/cache from 2 to 3
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2022-06-16 17:48:30 -04:00 |
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04bb611bf2
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Merge pull request #3303 from lammps/dependabot/github_actions/actions/setup-python-4
Bump actions/setup-python from 2 to 4
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2022-06-16 17:21:53 -04:00 |
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2fc0a44ab2
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Bump actions/cache from 2 to 3
Bumps [actions/cache](https://github.com/actions/cache) from 2 to 3.
- [Release notes](https://github.com/actions/cache/releases)
- [Changelog](https://github.com/actions/cache/blob/main/RELEASES.md)
- [Commits](https://github.com/actions/cache/compare/v2...v3)
---
updated-dependencies:
- dependency-name: actions/cache
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
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2022-06-16 19:41:23 +00:00 |
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ba4cbf7055
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Bump actions/setup-python from 2 to 4
Bumps [actions/setup-python](https://github.com/actions/setup-python) from 2 to 4.
- [Release notes](https://github.com/actions/setup-python/releases)
- [Commits](https://github.com/actions/setup-python/compare/v2...v4)
---
updated-dependencies:
- dependency-name: actions/setup-python
dependency-type: direct:production
update-type: version-update:semver-major
...
Signed-off-by: dependabot[bot] <support@github.com>
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2022-06-16 19:41:20 +00:00 |
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f75115d801
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Merge pull request #3301 from turrisxyz/Dependabot-GitHub-Actions
Included githubactions in the dependabot config
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2022-06-16 15:40:59 -04:00 |
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