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
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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
9e755cd0af
Merge branch 'lammps:develop' into ml-uf3
2024-05-13 15:10:58 -04:00
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
8fc1a8ec7f
start off with simpler labelmap example
2024-05-11 16:34:17 -04:00
d121d5a503
bond/create: direct type label support
2024-05-11 16:30:21 -04:00
aa9628facf
fix_widom: direct type label support
2024-05-11 15:29:43 -04:00
9d7e449767
fix_gcmc: direct type label support
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apparently changed text in doc description is just reflowing
2024-05-11 15:20:53 -04:00
c19db76eae
delete_bonds: direct type label support
2024-05-11 14:05:48 -04:00
e5d6875287
Update Howto_rheo.rst
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Typos and wording.
2024-05-09 11:52:16 -04:00
ac0513b5c4
whitespace in compute_stress_mop.rst
2024-05-09 15:25:57 +02:00
9aefa047cb
Update compute_stress_mop.rst
2024-05-09 15:17:30 +02:00
8e6a232dff
Update fix_reaxff_species.rst
2024-05-08 23:31:36 -04:00
ada61d96fe
Update fix_reaxff_species.rst
2024-05-08 19:46:07 -04:00
05438d2357
Update create_atoms.rst
2024-05-08 18:50:02 -04:00
887ffa57d5
Merge branch 'develop' into create_atoms-overlap_w_mol
2024-05-08 18:44:23 -04:00
33525de598
fix incomplete header info on command syntax
2024-05-08 16:39:25 -06:00
3028b6f34c
clean up of docs and code
2024-05-06 19:16:06 -06:00
a4449fb6ff
modified doc page, added examples
2024-05-06 16:44:45 -06:00
3d4bb44911
Minor rearrangements to CoR, fix bug in granular single
2024-05-06 16:39:29 -06:00
46a441451d
Update compute_stress_mop.rst
2024-05-04 20:11:08 +02:00
da7459c805
Adding heat options, prevent asynchronous mpi bond creation/deletion
2024-05-03 15:13:45 -06:00
