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3f901f2d8e
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reset manybody_flag if threebody terms are turned on or off in sw pair style
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2024-06-09 07:03:31 -04:00 |
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69a31b7da7
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dependent python packages have caught up with changes in sphinx 7.3.7
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2024-06-09 04:12:51 -04:00 |
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5be5a53801
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correct documentation for added bond hybrid/kk
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2024-06-09 04:10:52 -04:00 |
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43ce6b018a
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update Plumed support for version 2.8.4 and 2.9.1
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2024-06-09 01:30:35 -04:00 |
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aaf5200316
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Merge branch 'develop' into collected-small-changes
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2024-06-06 02:17:50 -04:00 |
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7ef9a93a75
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Merge pull request #4167 from stanmoore1/kk_hybrid_topo
Port hybrid bond topology styles to Kokkos
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2024-06-05 09:44:54 -06:00 |
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c1c3f21b36
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Need to update index as well
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2024-06-05 09:05:13 -06:00 |
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0cf67a09ff
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Merge branch 'develop' into collected-small-changes
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2024-06-05 10:56:35 -04:00 |
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ecdc1bc336
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Update docs
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2024-06-05 08:29:33 -06:00 |
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c6f32b8cb3
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Merge pull request #4185 from lab-cosmo/ipi-example
Updated i-pi example
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2024-06-05 08:14:42 -06:00 |
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d1978dd136
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support writing data files with PairIJ sections for all generic testers
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2024-06-04 21:57:18 -04:00 |
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8a94faee58
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Updated i-pi example
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2024-06-04 23:48:17 +02:00 |
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de988b271b
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Merge branch 'develop' into collected-small-changes
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2024-06-04 17:16:16 -04:00 |
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d512326f06
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Fix uninitialized variable
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2024-06-04 15:06:34 -06:00 |
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f5253eb926
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Merge pull request #4174 from akohlmey/atom-map-library-interface
Add support for extracting a few more properties and the Atom::map() function to the library interface
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2024-06-04 13:23:31 -06:00 |
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c1a71b3488
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Merge pull request #4176 from akohlmey/remove-i-pi
Remove i-PI distribution from tools folder
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2024-06-04 13:12:42 -06:00 |
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118fa8e209
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must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
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2024-06-03 07:47:59 -04:00 |
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34a037ccfb
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workaround for xdg-open and incompatible shared libs
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2024-06-02 09:41:58 -04:00 |
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7258b2972a
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small LAMMPS-gui build documentation updates
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2024-06-02 04:39:08 -04:00 |
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7df21a0e79
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remove unused variables
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2024-05-31 12:11:20 -04:00 |
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1d7fa4f1a8
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register build number for Windows 11 24H2
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2024-05-30 19:41:28 -04:00 |
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788428ebf9
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more corrections
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2024-05-29 09:00:54 -04:00 |
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10d09aca74
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apply corrections to i-PI package on PyPi
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2024-05-29 08:51:53 -04:00 |
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1a83fefc70
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add false positive
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2024-05-29 08:38:54 -04:00 |
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1697f2a465
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Merge branch 'develop' into remove-i-pi
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2024-05-29 08:36:01 -04:00 |
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1cf1f0daab
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update false positives
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2024-05-28 20:04:12 -04:00 |
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e6a3462018
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replace non-ASCII character
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2024-05-28 19:59:42 -04:00 |
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2d7515218c
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improve wording
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2024-05-28 19:55:59 -04:00 |
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e8ee0d9e71
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Merge pull request #4171 from akohlmey/sort-vector
Add special variable functions sort() and rsort() for sorting vectors by value
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2024-05-28 16:22:08 -06:00 |
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05ba777c0a
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Merge branch 'develop' into remove-i-pi
# Conflicts:
# doc/src/fix_ipi.rst
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2024-05-28 18:03:03 -04:00 |
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dedcfa157c
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Merge pull request #4157 from lab-cosmo/bugfix/ipi-neigh
Performance improvements for fix_ipi
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2024-05-28 15:06:15 -06:00 |
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33351704a5
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Invisible mais penible
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2024-05-28 08:40:19 +02:00 |
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2afbf229ff
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mention the i-PI removal
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2024-05-27 19:00:38 -04:00 |
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8f4cf55ada
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update docs for i-PI removal
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2024-05-27 18:58:18 -04:00 |
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475cddfa36
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remore i-PI distribution from tools folder
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2024-05-27 18:49:40 -04:00 |
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aa8cd7a4b9
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Updated the documentation for i-PI
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2024-05-28 00:07:07 +02:00 |
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c2ce733d5d
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whitespace
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2024-05-25 07:11:02 -04:00 |
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75a325751e
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implement support for lammps_map_atom() to plugin loader, Fortran module, swig
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2024-05-25 07:01:28 -04:00 |
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8ea31bb5c8
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add some unit tests for python wrapper of lammps_map_atom()
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2024-05-25 05:59:25 -04:00 |
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3bc367e0b0
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implement suggestions made by @rbberger
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2024-05-25 05:00:08 -04:00 |
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694faf3235
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register lammps_map_atom() with the documentation
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2024-05-25 00:31:01 -04:00 |
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fdbaf6feff
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spelling fix and update false positives
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2024-05-25 00:22:38 -04:00 |
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9f0816c3ba
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add support for lammps_map_atom() in python module
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2024-05-24 23:50:11 -04:00 |
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0ec86181f2
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add support for 'sametag' array
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2024-05-24 23:49:25 -04:00 |
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3701d330c4
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add unit test for new library function and settings
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2024-05-24 23:03:53 -04:00 |
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e53cc86622
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support extracting few more global properties and add interface to Atom::map()
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2024-05-24 19:54:26 -04:00 |
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dad0d2651b
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Merge pull request #4172 from stanmoore1/deallocate_topo
Fix issue with virtual inheritance in Kokkos deallocate_topo function
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2024-05-23 15:56:51 -06:00 |
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29e64748c0
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Fix issue with virtual inheritance in Kokkos deallocate_topo function
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2024-05-23 12:18:18 -06:00 |
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f8d5a898bf
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Merge pull request #4166 from jrgissing/minor-doc-updates
Minor doc updates
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2024-05-23 12:17:00 -06:00 |
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371ec2036f
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support trailing brackets for sort() and rsort()
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2024-05-23 01:24:41 -04:00 |
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