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bd4d1b52f9
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Merge branch 'develop' into collected-small-changes
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2022-02-27 19:33:04 -05:00 |
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b76a7764fd
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use new API to get access to intel fix
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2022-02-27 15:19:34 -05:00 |
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0ddefb3754
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trigger building an intel style neighbor list so that buffers are allocated
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2022-02-27 14:51:17 -05:00 |
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bc9e45ca5a
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use consistent names, avoid memory leaks, fix off-by-1 error in fourier dihedral
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2022-02-27 12:24:37 -05:00 |
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7824e43339
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Change Update::reset_timestep() API so that rerun can bypass the time depended fix check
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2022-02-27 11:35:34 -05:00 |
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e287ef6ff9
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Merge pull request #3154 from akohlmey/use-setuptools
Refactor python/install.py and 'make install-python' to use setuptools and build a binary wheel
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2022-02-27 11:32:05 -05:00 |
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750e0435a8
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add link to code design page and update/clarify a couple of things
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2022-02-27 11:29:20 -05:00 |
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94f97be6e9
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link Modify overview paragraph to Code design page
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2022-02-27 11:29:19 -05:00 |
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06f4ae0f1f
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ignore wheel files
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2022-02-27 07:03:02 -05:00 |
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0be14d4ed8
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move basename operation from setup.py to install.py
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2022-02-27 07:02:39 -05:00 |
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7c11d1675d
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fix bug with make install
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2022-02-27 06:33:22 -05:00 |
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7fd41bea6a
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add some comments to the refactored scripts to explain technical details
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2022-02-25 20:10:13 -05:00 |
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27c1ed86fa
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Added some self-citations for key contributors
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2022-02-25 17:03:45 -07:00 |
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014ad94479
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Fix rare bug in Kokkos with CUDA UVM
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2022-02-25 16:45:58 -07:00 |
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96fbbc2b1b
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Merge branch 'log-pizza-updates' of github.com:aliehlen/lammps into log-pizza-updates
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2022-02-25 18:35:08 -05:00 |
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3e01fa49dd
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emulate using '-i' command line flag
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2022-02-25 18:34:45 -05:00 |
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d26f953a0a
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Made the example match the benchmark of Kluge et al.
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2022-02-25 15:25:47 -07:00 |
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11ba2adbe7
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add support for plumed 2.6.6, 2.7.4, and 2.8.0 (default 2.7.4)
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2022-02-25 16:34:37 -05:00 |
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1dbff92eeb
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spelling
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2022-02-25 16:23:48 -05:00 |
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578a7cc54c
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document and handle the case of a previous distutils installation.
in this case 'make install-python' should not continue but instead
it now aborts and asks the user to do a manual uninstall
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2022-02-25 16:10:46 -05:00 |
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bb3a5b4057
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update docs
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2022-02-25 14:13:03 -05:00 |
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511678017e
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update inline docs and add -n/--noinstall flag to skipp installation
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2022-02-25 13:44:47 -05:00 |
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033045a534
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need to check if virtualenv creation failed and exit with a suitable error message
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2022-02-25 13:20:34 -05:00 |
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5ba6eb474c
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try to appease coverity scan
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2022-02-25 12:20:08 -05:00 |
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f0260c3395
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restore exception handling with enforce --user install for older pip versions that don't do that automatically
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2022-02-25 09:33:26 -05:00 |
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257805d325
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make prompt name consistent
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2022-02-25 09:32:41 -05:00 |
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6ab247e7f8
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no need to create a virtualenv inside a temporal virtualenv
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2022-02-25 09:12:01 -05:00 |
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59e2b819e0
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need python3-venv package for updated make install-python
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2022-02-25 08:44:15 -05:00 |
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ff4cd2a5e9
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python2.7 compatibility
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2022-02-25 08:43:51 -05:00 |
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4630a5ffb8
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must create virtualenv with same python we selected to run install.py
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2022-02-25 08:43:38 -05:00 |
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6e74d0a09a
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LAMMPS GridComm patch
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2022-02-25 08:13:16 +00:00 |
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e2092a5788
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first attempt at supporting multi-config builders
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2022-02-25 00:52:13 -05:00 |
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4b7731e831
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update install.py script to build a wheel and install that
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2022-02-25 00:24:16 -05:00 |
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a14a616dc2
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make cythonize detection compatible with /bin/dash on ubuntu
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2022-02-24 21:26:20 -05:00 |
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0680cdcc3c
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spelling
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2022-02-24 20:43:04 -05:00 |
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44f884316b
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when updating ML-IAP due to adding/removing PYTHON we need to delete and re-add cythonize support
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2022-02-24 20:42:26 -05:00 |
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891d3c8296
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update setup.py to be compatible with building "pure" and "binary" wheels
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2022-02-24 17:04:16 -05:00 |
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4dc5b93c6c
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spelling
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2022-02-23 16:37:28 -05:00 |
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37ce6cf5f7
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Merge branch 'develop' into log-pizza-updates
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2022-02-23 16:37:08 -05:00 |
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2d7375798f
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more python 3 compatibility
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2022-02-23 13:27:33 -05:00 |
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18ced360d3
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more python 3 compatibility
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2022-02-23 12:30:03 -05:00 |
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5594868ef2
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retain compatibility with python2
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2022-02-23 10:18:02 -05:00 |
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d848e50d0d
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Merge pull request #3146 from lammps/programmer-comm-doc
New developer page for comm functions
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2022-02-22 20:13:32 -05:00 |
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b4e42f68b1
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Merge pull request #3148 from akohlmey/rename_comm_forw_rev
Rename forward and reverse communication commands for data in classes
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2022-02-22 19:19:56 -05:00 |
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9a1c994a8e
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Merge branch 'develop' into rename_comm_forw_rev
# Conflicts:
# src/KOKKOS/comm_kokkos.cpp
# src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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2022-02-22 16:45:06 -05:00 |
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04ec741f16
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Merge pull request #3142 from charlessievers/chem_snap
SNAP bik flag
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2022-02-22 16:29:39 -05:00 |
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07d456c8b2
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Merge pull request #3147 from stanmoore1/amd_hip_opt
Improvements from AMD to KOKKOS Package
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2022-02-22 16:06:28 -05:00 |
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95c414e32e
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Merge pull request #3139 from akohlmey/collected-small-changes
Collected small changes
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2022-02-22 15:30:31 -05:00 |
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035a16d6d8
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remove interactive mode for log plotting
this doesn't work in linux
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2022-02-22 10:51:58 -06:00 |
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7d8f7855d5
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add writing column names in logfile
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2022-02-22 10:51:58 -06:00 |
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