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
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
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
aa8cd7a4b9
Updated the documentation for i-PI
2024-05-28 00:07:07 +02:00
75a325751e
implement support for lammps_map_atom() to plugin loader, Fortran module, swig
2024-05-25 07:01:28 -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
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
3b091c0bd4
type label support for dump xyz
2024-05-21 19:35:04 -04:00
51f009c273
incorrect pair-coul package listings
2024-05-16 15:21:45 -04:00
f2d236eca1
improper styles moved to EXTRA-MOLECULE
2024-05-16 15:08:02 -04:00
9c5d9686f5
deform/pressure is in EXTRA-FIX
2024-05-16 15:03:03 -04:00
febf7c38d3
add reaxff/species delete citation
2024-05-16 14:49:33 -04:00
410cda27e0
keyword was changed at some point
2024-05-16 14:38:04 -04:00
c8821606fb
Merge branch 'develop' into patch-1
2024-05-14 07:25:34 -04:00
ada53dc879
Merge pull request #4161 from lammps/doc-write-data
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Incomplete info on write_data command syntax
2024-05-13 13:26:15 -06:00
47c86cdf65
Update compute_stress_mop.rst
2024-05-13 21:26:01 +02:00
4330530237
Merge pull request #4068 from dhairyaiitb/develop
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Coefficient of restitution based damping in granular models
2024-05-13 12:43:19 -06:00
0a389bf673
Merge branch 'develop' of github.com:lammps/lammps into patch-1
2024-05-13 12:24:02 -06:00
af540bec8b
Merge pull request #4142 from jrgissing/count/types-return_integer_for_lj_units
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flag output for compute count/type as intensive vs extensive
2024-05-13 11:48:35 -06:00
d0f8d9eeb1
Merge branch 'develop' into dhairyaiitb/develop
2024-05-13 13:47:21 -04:00
d4d4c48574
spelling fixes
2024-05-13 13:43:50 -04:00
84f06aa7a8
Merge branch 'develop' into doc-write-data
2024-05-13 13:38:21 -04:00
f747bb975f
Merge pull request #3824 from jrgissing/fix_reaxff/species-fixes
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Fix reaxff/species fixes
2024-05-13 11:25:40 -06:00
00d8c6623d
Merge pull request #3810 from jrgissing/create_atoms-overlap_w_mol
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Create atoms: overlap keyword for atomic molecule
2024-05-13 11:08:34 -06:00
fd1aa7356d
Merge pull request #3118 from jrgissing/replicate_periodic_box
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Replicate periodic box
2024-05-13 11:06:47 -06:00
cd82af6885
Merge pull request #4148 from jtclemm/small-patches
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Small patches for various commands
2024-05-13 11:01:11 -06:00
85a2f4bbfa
Merge branch 'lammps:develop' into improve_type_label_support
2024-05-12 23:15:34 -04:00
d1fe92c658
charge/regulation: direct type label support
2024-05-12 17:32:03 -04:00
f007be620a
compute_rdf: direct type label support
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type label that is the same as the keyword ('cutoff') will break things. if syntax is otherwise 'correct', then will throw a syntax error. perhaps could run through typelabels to check first?
2024-05-12 16:11:36 -04:00
5d35392cca
finish adapt docs
2024-05-11 19:49:19 -04:00
ff05d45c74
adapt/fep: direct type label support
2024-05-11 19:37:42 -04:00
4d1e4814b7
fix adapt: direct type label support
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make utils::bound type aware?
i.e., Atom:BOND argument instead of atom->nbondtypes
2024-05-11 19:13:29 -04:00
c5c7e6fb74
bond/break: direct type label support
2024-05-11 16:40:40 -04:00
