2d7515218c
improve wording
2024-05-28 19:55:59 -04:00
e8ee0d9e71
Merge pull request #4171 from akohlmey/sort-vector
...
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
...
# 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
...
Performance improvements for fix_ipi
2024-05-28 15:06:15 -06:00
017d69f0e1
Removed whitespace
2024-05-28 11:19:32 +01:00
33351704a5
Invisible mais penible
2024-05-28 08:40:19 +02:00
bd5c600608
dump custom, 'typelabel' attribute
...
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
86abf4f680
Fix input file bug and update examples
2024-05-22 21:25:31 -04:00
ad81558fe0
Included values in real units
2024-05-22 16:00:58 +01:00
3b091c0bd4
type label support for dump xyz
2024-05-21 19:35:04 -04:00
44ef81e900
documentation and examples
2024-05-21 09:39:36 -04:00
58653e0a87
Merge branch 'lammps:develop' into cg-dna
2024-05-20 15:10:52 +01:00
8d25c510c1
Draft examples, patches, clarify interface reconstruct in RHEO
2024-05-19 11:22:52 -06:00
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
343f8afbf6
Many minor tweaks, adding self/mass + oxide noshift
2024-05-14 14:47:11 -06:00
c8821606fb
Merge branch 'develop' into patch-1
2024-05-14 07:25:34 -04:00
4302d65811
fix spelling
2024-05-13 20:19:50 -04:00
49f20229ad
Merge branch 'develop' into ml-uf3
2024-05-13 20:16:24 -04:00
ada53dc879
Merge pull request #4161 from lammps/doc-write-data
...
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
9e755cd0af
Merge branch 'lammps:develop' into ml-uf3
2024-05-13 15:10:58 -04:00
4330530237
Merge pull request #4068 from dhairyaiitb/develop
...
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
...
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
...
Fix reaxff/species fixes
2024-05-13 11:25:40 -06:00
00d8c6623d
Merge pull request #3810 from jrgissing/create_atoms-overlap_w_mol
...
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
...
Replicate periodic box
2024-05-13 11:06:47 -06:00
cd82af6885
Merge pull request #4148 from jtclemm/small-patches
...
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
...
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
...
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
