17c099488a
remove unused variables
2024-05-13 20:20:03 -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
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
74f29ba2f3
update example
2024-05-13 14:07:24 -04:00
4e7bddaa0b
remove unused variables
2024-05-13 13:55:09 -04:00
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
67b6c36941
Merge pull request #4150 from Bibobu/cg_stuck_bug
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Avoiding forcezero infinite loop with zero energy.
2024-05-13 11:46:16 -06:00
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
20a2df0b41
Merge pull request #4152 from nnn911/modify_triclinic
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Fix Inconsistent syntax for dump_modify triclinic/general
2024-05-13 11:00:52 -06:00
eb0640fbb5
Merge pull request #4146 from akohlmey/collected-small-changes
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Collected small changes
2024-05-13 11:00:18 -06:00
b65e41e509
Update version to development
2024-05-13 10:45:34 -06:00
74b3d15c3b
improve fix_modify error messages
2024-05-10 08:21:56 -04:00
46b4c09083
simplify xmol comm
2024-05-10 00:15:21 -04:00
a2616630b5
update OpenCL ICD loader source to latest release
2024-05-09 07:18:50 -04:00
b4f18700dc
Update fix_reaxff_species.h
2024-05-09 00:06:10 -04:00
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
1c11de8a64
comment tweak
2024-05-06 16:47:38 -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
daedaaccdc
add missing false positive
2024-05-05 12:50:30 -04:00
2f488cc594
Merge pull request #6 from monk-04/ml-uf3
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Bug Fixes- uniform knot spacing, memory leaks, array initialization
2024-05-03 20:02:01 -04:00
fe24ddebcd
Removed trailing whitespace
2024-05-03 18:31:12 -04:00
1cfbc04586
Initialize setflag, n2b_coeff_array_size, n2b_knots_array_size, n3b_coeff_array_size, n3b_knots_array_size arrays to 0; fixed memory leaks; removed some dead code
2024-05-03 18:28:33 -04:00
a7f4fc1815
Fixed bug with uniform knot spacing
2024-05-03 12:58:59 -04:00
759ce70af7
Merge branch 'lammps:develop' into ml-uf3
2024-05-02 19:31:21 -04:00
94ab3c2a01
Merge pull request #5 from monk-04/ml-uf3
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Remove std::vector completely
2024-05-02 19:29:57 -04:00
4a8ed1bc78
Removed dead code, fixed trailing whitespace
2024-05-02 19:28:58 -04:00
ab8e4b7676
Fixed trailing whitespace
2024-05-02 19:28:27 -04:00
3340dd5f54
Removed unused variables and reordered the code
2024-05-02 19:03:25 -04:00
5f2cae0e08
Commented out the uniform knot spacing logic as for more than 1 processors was getting some weird errors.
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Deleted commented (dead) code.
Updated the memory_usage function.
Reordered some functions to refelect the calling order
2024-05-02 19:01:26 -04:00
f02c65e12e
Removed uf3_pair_bspline and uf3_triplet_bspline
2024-05-02 18:59:49 -04:00
49181bfe8d
constants was changed from std::vector to fixed length array
2024-05-02 18:58:26 -04:00
e55d77470b
Removed trailing whitespace
2024-05-02 15:23:48 -04:00
9915f86f63
Removed UFBS2b and UFBS3b std::vector objects.
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These objects held the bspline basis set object (uf3_pair_bspline and uf3_triplet_bspline) for 2- and 3-body interaction at UFBS2b[itype][jtype] and UFBS3b[itype][jtype][ktype].
These std:vectors were removed. New arrays (cached_constants_2b, cached_constants_2b_deri, cached_constants_3b, cached_constants_3b_deri) were added that holds the cached coefficients of the bspline basis set. The UF3Impl PIMPLE was also removed as it is not longer needed. The memory_usage function needs to updated
2024-05-02 14:35:45 -04:00
dbca2b087d
Made 'constants' variable public
2024-05-02 14:27:11 -04:00
39f039719d
QEq requires charges
2024-05-02 11:53:41 -04:00
