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2a132dfe8f
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add tests for PyLammps to check new exports
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2024-06-18 21:13:33 -04:00 |
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19a8313578
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switch proc_grid to procgrid with backward compatibility for PyLammps
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2024-06-18 21:13:14 -04:00 |
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d2ea3b1ac5
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add some tests for new features
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2024-06-15 08:28:52 -04:00 |
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ee0dd80cbe
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fix another typo
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2024-06-15 06:17:13 -04:00 |
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9b52f66a5a
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fix typos
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2024-06-15 05:55:45 -04:00 |
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cb3aa07287
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update PyLammps to use added properties directly instead of parsing them.
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2024-06-14 20:21:19 -04:00 |
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1ce94e47d8
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also make "comm->ghost_velocity" accessible
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2024-06-14 20:20:53 -04:00 |
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77b610a2bd
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also make comm->style, comm->layout, and comm->mode accessible through the library interface
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2024-06-14 20:04:21 -04:00 |
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514039ed62
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library: add comm->procgrid to extract_global
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2024-06-14 08:10:24 -06:00 |
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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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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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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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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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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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e18395cf6e
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add versionadded marker
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2024-05-23 00:16:47 -04:00 |
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4b81337b6a
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add documentation for new special variable functions
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2024-05-23 00:09:54 -04:00 |
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c95389d58c
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add unit tests for sort() and rsort() special function
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2024-05-22 23:57:13 -04:00 |
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272ce64272
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add special function for sorting vectors
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2024-05-22 23:46:36 -04:00 |
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