11ef510a93
Merge branch 'lammps:develop' into improve_type_label_support
2024-06-13 19:26:42 -04:00
7ef9a93a75
Merge pull request #4167 from stanmoore1/kk_hybrid_topo
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Port hybrid bond topology styles to Kokkos
2024-06-05 09:44:54 -06:00
c1c3f21b36
Need to update index as well
2024-06-05 09:05:13 -06:00
ecdc1bc336
Update docs
2024-06-05 08:29:33 -06:00
c6f32b8cb3
Merge pull request #4185 from lab-cosmo/ipi-example
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Updated i-pi example
2024-06-05 08:14:42 -06:00
8a94faee58
Updated i-pi example
2024-06-04 23:48:17 +02:00
d512326f06
Fix uninitialized variable
2024-06-04 15:06:34 -06:00
f5253eb926
Merge pull request #4174 from akohlmey/atom-map-library-interface
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Add support for extracting a few more properties and the Atom::map() function to the library interface
2024-06-04 13:23:31 -06:00
c1a71b3488
Merge pull request #4176 from akohlmey/remove-i-pi
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Remove i-PI distribution from tools folder
2024-06-04 13:12:42 -06:00
61b8619f07
let dump_modify types numeric revert labels
2024-05-30 11:34:41 -04:00
788428ebf9
more corrections
2024-05-29 09:00:54 -04:00
10d09aca74
apply corrections to i-PI package on PyPi
2024-05-29 08:51:53 -04:00
1a83fefc70
add false positive
2024-05-29 08:38:54 -04:00
1697f2a465
Merge branch 'develop' into remove-i-pi
2024-05-29 08:36:01 -04:00
1cf1f0daab
update false positives
2024-05-28 20:04:12 -04:00
e6a3462018
replace non-ASCII character
2024-05-28 19:59:42 -04:00
2d7515218c
improve wording
2024-05-28 19:55:59 -04:00
e8ee0d9e71
Merge pull request #4171 from akohlmey/sort-vector
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Add special variable functions sort() and rsort() for sorting vectors by value
2024-05-28 16:22:08 -06:00
05ba777c0a
Merge branch 'develop' into remove-i-pi
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# Conflicts:
# doc/src/fix_ipi.rst
2024-05-28 18:03:03 -04:00
dedcfa157c
Merge pull request #4157 from lab-cosmo/bugfix/ipi-neigh
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Performance improvements for fix_ipi
2024-05-28 15:06:15 -06:00
33351704a5
Invisible mais penible
2024-05-28 08:40:19 +02:00
bd5c600608
dump custom, 'typelabel' attribute
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writing strings to dump files previously was not implemented in general way.
did not refactor to make more general.
NOTE: added value to middle of enum
2024-05-27 23:58:58 -04:00
2afbf229ff
mention the i-PI removal
2024-05-27 19:00:38 -04:00
8f4cf55ada
update docs for i-PI removal
2024-05-27 18:58:18 -04:00
475cddfa36
remore i-PI distribution from tools folder
2024-05-27 18:49:40 -04:00
aa8cd7a4b9
Updated the documentation for i-PI
2024-05-28 00:07:07 +02:00
c2ce733d5d
whitespace
2024-05-25 07:11:02 -04:00
75a325751e
implement support for lammps_map_atom() to plugin loader, Fortran module, swig
2024-05-25 07:01:28 -04:00
8ea31bb5c8
add some unit tests for python wrapper of lammps_map_atom()
2024-05-25 05:59:25 -04:00
3bc367e0b0
implement suggestions made by @rbberger
2024-05-25 05:00:08 -04:00
694faf3235
register lammps_map_atom() with the documentation
2024-05-25 00:31:01 -04:00
fdbaf6feff
spelling fix and update false positives
2024-05-25 00:22:38 -04:00
9f0816c3ba
add support for lammps_map_atom() in python module
2024-05-24 23:50:11 -04:00
0ec86181f2
add support for 'sametag' array
2024-05-24 23:49:25 -04:00
3701d330c4
add unit test for new library function and settings
2024-05-24 23:03:53 -04:00
e53cc86622
support extracting few more global properties and add interface to Atom::map()
2024-05-24 19:54:26 -04:00
dad0d2651b
Merge pull request #4172 from stanmoore1/deallocate_topo
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Fix issue with virtual inheritance in Kokkos deallocate_topo function
2024-05-23 15:56:51 -06:00
29e64748c0
Fix issue with virtual inheritance in Kokkos deallocate_topo function
2024-05-23 12:18:18 -06:00
f8d5a898bf
Merge pull request #4166 from jrgissing/minor-doc-updates
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Minor doc updates
2024-05-23 12:17:00 -06:00
371ec2036f
support trailing brackets for sort() and rsort()
2024-05-23 01:24:41 -04:00
e18395cf6e
add versionadded marker
2024-05-23 00:16:47 -04:00
4b81337b6a
add documentation for new special variable functions
2024-05-23 00:09:54 -04:00
c95389d58c
add unit tests for sort() and rsort() special function
2024-05-22 23:57:13 -04:00
272ce64272
add special function for sorting vectors
2024-05-22 23:46:36 -04:00
5ffff255ea
simplify with STL classes
2024-05-22 23:46:13 -04:00
c1538c2f78
move varstyle array definition to Variable class so it can be used in a more general way
2024-05-22 23:42:56 -04:00
8f61bc57d2
move xhold checks caller-side
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this also allows it to fall-back on do-nothing rather than crash
2024-05-22 10:02:52 +02:00
d42b8ebb6c
make use of new dump_modify in examples
2024-05-21 19:40:28 -04:00
3b091c0bd4
type label support for dump xyz
2024-05-21 19:35:04 -04:00
a8687b5372
Merge pull request #4164 from akohlmey/collected-small-changes
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Collected small changes and fixes
2024-05-20 14:46:30 -06:00
