d688624335
Merge pull request #1581 from akohlmey/comm-cutoff-with-bond
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Include bonds in communication cutoff estimate when no pair style is present or print warning, if cutoff may be too small.
2019-07-29 19:54:24 -04:00
191044ab94
Merge pull request #1588 from akohlmey/cmake-installation-folder-bugfix
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Fix bugs with CMake potentials and frc folder installation. Include base C++ headers for library install, too, so one can use the C++ interface as well.
2019-07-29 19:53:36 -04:00
0beb39c1af
fully integrate compute gyration/shape into doc build system
2019-07-29 16:14:29 -04:00
e0b20c4fd4
add false positive
2019-07-29 15:23:23 -04:00
6a1b61637b
provide some more details about 'make install' with CMake
2019-07-29 13:43:06 -04:00
2fba3d027a
fix small formatting issue
2019-07-28 14:44:47 -04:00
1364329432
Commit JT 072619
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- draft doc of norm option (doc/src/min_modify.txt)
2019-07-26 17:54:04 -06:00
35cee904d7
Merge pull request #1580 from stanmoore1/kk_cuda_aware
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Fix CUDA-aware MPI issues with KOKKOS package
2019-07-26 15:17:49 -04:00
52e1755464
fix spelling errors and false positives
2019-07-25 21:20:42 -04:00
60dfa7daf8
doc spelling update
2019-07-25 18:31:40 -05:00
fe83e4de2e
revise logic and documentation of communication cutoff selection one more time
2019-07-25 16:00:01 -04:00
183d92cad7
update comm_modify documentation
2019-07-25 08:49:49 -04:00
18730e0f92
add documentation for the need to respecify coeff commands for bonded table styles
2019-07-25 08:15:18 -04:00
0be034ea46
Add files via upload
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txt file with the documentation of the new compute style
2019-07-25 11:03:41 +02:00
aec43304f4
Add files via upload
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tex file with the equations for the shape parameters
2019-07-25 11:02:51 +02:00
f9ed12be4f
modify line for spin_cubic, spin_none. edit docs a bit.
2019-07-24 23:21:07 +00:00
20843f7476
add documentation for warning added to comm styles
2019-07-24 14:52:07 -04:00
4760cf868d
Update docs to change GPU-direct to CUDA-aware MPI
2019-07-24 12:11:26 -06:00
3887a7f3d7
Updated KIM ID code for IFF SM
2019-07-24 12:07:38 -05:00
3bc4a07c74
Corrections to kim_query in example
2019-07-24 11:23:51 -05:00
f1c3b9d0bf
Commit2 JT 072319
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- corrected some mistakes in doc files
- modified oso examples to match new line options
2019-07-23 11:24:52 -06:00
f0679cff6d
Commit JT 072319
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- added 2 oso examples in examples/SPIN/spinmin
- added doc for oso_cg and oso_lbfgs
2019-07-23 09:27:15 -06:00
36ac47c2c6
Merge branch 'kim-simulator-models' of github.com:ellio167/lammps into kim-simulator-models
2019-07-22 10:55:30 -05:00
f5beb418e8
Put in KIM ID for IFF model in kim_commands usage examples
2019-07-22 10:54:53 -05:00
243ce8dbfc
Merge branch 'master' into compute_momentum
2019-07-22 09:48:08 +01:00
c831cee21d
Fix typos in documentation
2019-07-22 09:46:01 +01:00
f2978475af
Update docs
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* bring homebrew install notes up-to-date
* update openkim docs
2019-07-21 15:17:53 -05:00
03d26f6f6f
Merge branch 'master' into kim-simulator-models
2019-07-21 13:59:48 -05:00
f4df51763d
Merge pull request #1574 from akohlmey/next_version
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Step version string for next patch release
2019-07-20 08:49:03 -04:00
981b9a1f7a
Merge pull request #1567 from akohlmey/collected-small-fixes
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Collected small fixes and update for the next patch
2019-07-19 17:25:39 -04:00
895d4fa927
Merge pull request #1575 from akohlmey/better-error-checking-on-parsing
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Better error checking on parsing files
2019-07-19 17:25:16 -04:00
67b74aea63
Merge pull request #1573 from ohenrich/user-cgdna
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Update for USER-CGDNA package
2019-07-19 13:24:07 -04:00
8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files
2019-07-19 11:14:39 -04:00
4f7c95d87e
Update compute.txt
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Addition of a few one-liners
2019-07-19 17:13:38 +02:00
babbdaff2c
step version string for next patch release
2019-07-19 08:31:04 -04:00
e2a7cdc4f7
Updated extended documentation
2019-07-19 12:20:56 +01:00
3acb09e3b1
Corrected virial, altered calculation of stacking strength
2019-07-19 11:09:47 +01:00
87154da7f5
another Unix path correction
2019-07-17 23:24:12 -06:00
8cf1084dec
bond/react: use Unix path in docs
2019-07-17 23:05:28 -06:00
60ebc08d0f
Commit JT 071719
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- added doc for read_data spin
- corrected an error in pack/unpack data hybrid
- added mask flags in fix_nve_spin::initial_integrate
- removed spin renormalization in min_spin (was causing a bug)
2019-07-17 21:49:26 -06:00
b61b48235b
Updated openkim.org documentation URLs to new /doc/* locations
2019-07-16 15:19:28 -05:00
658cda9b67
Updated kim_query documentation to new format
2019-07-16 15:02:24 -05:00
2a04e41287
Add pointers between doc pages for compute hma and dynamical matrix
2019-07-12 22:43:05 -04:00
9718b99af9
Clarification on what preceeds in kim_interactions
2019-07-11 13:23:46 -05:00
3349ed0013
Changed PM Page and SM Page to "Model Page"
2019-07-11 12:22:36 -05:00
358cec9a0c
Merge branch 'kim-simulator-models' of github.com:ellio167/lammps into kim-simulator-models
2019-07-11 12:05:21 -05:00
8e2f3e4883
Wording changes and removed duplicate text
2019-07-11 12:04:54 -05:00
1a0662c386
Some corrections and additions to kim_commands docs
2019-07-10 22:11:47 -05:00
691fc357a4
Merge pull request #1551 from martok/meamc-embedding
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MEAM/C: embedding-function related refactoring
2019-07-09 14:46:53 -04:00
30086950b8
Added preliminary doc for kim_interactions fixed_types
2019-07-09 09:43:34 -04:00
