b2dae36eb9
discuss mixing informational message
2021-11-19 14:36:00 -05:00
3d4b0121cb
improve pair hybrid documentation with respect to mixing
2021-11-19 14:18:55 -05:00
23d40a1d61
report how many pair_coeff settings parameters were generated from mixing
2021-11-19 13:43:32 -05:00
ff2751bf91
Merge pull request #10 from arghdos/fix_missing_hd
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Minor fix for compilation bug
2021-11-19 10:41:26 -07:00
f5a03cb0c6
Minor fix for compilation bug
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Change-Id: I79703cd20b12905855a2b8ec263665dd5be77604
2021-11-19 12:37:23 -05:00
b55ea05f3b
Add some example tags for force style tests
2021-11-19 09:23:47 -05:00
4ac351eba6
Add tags to force-style tests
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Adds an optional "tags" entry in the force style test YAML. This is a
comma-separated list of keywords, which are parsed by CMake and added as labels
for CTest. This allows more fine-grained filtering of tests. Any
newly-generated YAML file automatically adds the "generated" tag.
2021-11-19 09:23:31 -05:00
74577fa584
Fix issue where direction correction in compute pair/local might not have been correct
2021-11-19 08:08:07 +01:00
7f17c55198
Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase
2021-11-18 14:08:01 -08:00
4b6090a8cb
Add direction consistency check to pair/local too
2021-11-18 19:28:51 +01:00
36e4e3e746
Add ddx, dy and dz computes to compute bond/local and property/local
2021-11-18 17:22:32 +01:00
15f1c2d960
Fix inaccurate error message
2021-11-18 08:50:09 -07:00
94b11964f8
Write dump header after sort to fix incorrect atom count for multiproc
2021-11-18 08:32:41 -07:00
5616336d5e
Allow sorting with reorderflag for more than 2 billion atoms
2021-11-18 07:59:45 -07:00
47f3f9d44a
Merge branch 'develop' of github.com:Iximiel/lammps into develop
2021-11-18 14:36:45 +01:00
c918b6fbcc
removed example dump file
2021-11-18 14:36:38 +01:00
8faa750f21
Merge branch 'lammps:develop' into develop
2021-11-18 14:34:12 +01:00
4646671e70
added examples
2021-11-18 14:32:39 +01:00
a759987515
added examples
2021-11-18 14:31:21 +01:00
a5df494176
added examples
2021-11-18 14:30:26 +01:00
b06a70c33c
corrected some errors in the manual
2021-11-18 12:40:10 +01:00
29471bd425
Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort
2021-11-17 14:09:51 -07:00
7544f1bcf8
Fixed comm setup bug and external forces bug, still must look into if package omp needs to set external force flag to zero
2021-11-17 11:48:35 -08:00
229ce0a61b
Merge pull request #3027 from yihengwuKP/fix-reorder-remd
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Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-17 14:11:12 -05:00
377b5b4ab3
Merge pull request #3020 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-11-17 14:00:13 -05:00
24d9b4b611
Update lebedeva potential file and docs based on email on mailing list
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https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
2021-11-17 08:45:55 -05:00
a0e75c9006
correct unit description of eta_n0 parameters. fixes #3016
2021-11-17 08:38:09 -05:00
d178a5ffa3
Extended test script
2021-11-17 13:12:44 +00:00
2435b953e1
increment update counter
2021-11-17 07:04:44 -05:00
c042e12323
clarifications and corrections for the discussion of the main git branches
2021-11-17 07:04:13 -05:00
e9efe46db9
update branch names
2021-11-17 07:03:56 -05:00
ecc14b7308
update documentation to refer to the new branch names (develop, release)
2021-11-17 07:03:27 -05:00
ef30e3bd35
clarifications and corrections for the discussion of the main git branches
2021-11-17 06:58:44 -05:00
0152fe5cdf
fix segfault when using atom style smd as part of a hybrid style
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also remove redundant for clearing
2021-11-16 21:49:56 -05:00
892d17af22
plug memory leaks
2021-11-16 21:49:41 -05:00
2b480f87f1
fix segfault when using atom style smd as part of a hybrid style
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also remove redundant for clearing
2021-11-16 21:48:33 -05:00
d576b69dbc
plug memory leaks
2021-11-16 21:41:08 -05:00
2cca00203e
Avoid file name collisions in dump unit tests
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# Conflicts:
# unittest/formats/test_dump_atom.cpp
2021-11-16 15:08:27 -05:00
d0a4c4467f
replace replicated functionality with shared code in base class
2021-11-16 13:53:52 -05:00
9f4626a62a
correct uninitialized data access bug due to shadowing of a base class member
2021-11-16 10:51:46 -05:00
ed8c86d248
correct uninitialized data access bug due to shadowing of a base class member
2021-11-16 10:46:09 -05:00
1c1cd60baf
Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-15 18:21:17 -06:00
766f975b74
Removed the newton checks in the gpu pair styles; reverted to mixed precision in Makefile.cuda
2021-11-13 07:00:12 -06:00
906e78c198
Merge branch 'gpu-newton-pair-on' of https://github.com/ndtrung81/lammps into gpu-newton-pair-on
2021-11-13 06:39:23 -06:00
65fb78b6d5
Finally updated the nm_split_styles, removed hard-coded r0=2^1/6 cutoff
2021-11-12 14:44:18 -05:00
7a914c84d7
again correction in the documentation
2021-11-12 16:25:48 +01:00
0eb227e7de
working on the documentation
2021-11-12 14:55:48 +01:00
fe5f00bbea
Updating the documentation, now 'make html' do not give errors
2021-11-12 14:37:16 +01:00
bfc34023b1
working on the documentation
2021-11-12 12:01:05 +01:00
cfe08ba55f
working on the manual
2021-11-12 10:32:04 +01:00
