9298fe7868
fix segfault and copy-n-modify issues with third order command
2019-02-28 14:45:42 -05:00
16946d8c6d
integrate dynamical_matrix command into LAMMPS manual
2019-02-28 14:45:07 -05:00
5d8e3c6cb4
Optimize reneighbor for small systems
2019-02-28 10:14:35 -07:00
286112ffbc
count each force computation as one simulation step. this avoids accessing uninitialized data, too.
2019-02-28 11:00:55 -05:00
326a97624e
Merge pull request #1317 from ornladios/adios2-master
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USER-ADIOS package with ADIOS 2.x
2019-02-27 17:24:12 -05:00
80392224cd
Merge pull request #1351 from ellio167/kim-2.0.1
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Bump KIM API version to 2.0.1
2019-02-27 17:21:30 -05:00
b60f0f754c
small tweaks to USER-ADIOS docs
2019-02-27 17:18:08 -05:00
6bd56c2a85
update author attribution
2019-02-27 17:08:13 -05:00
a4e580879c
Merge pull request #1347 from akohlmey/collected-small-fixes
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Collected small fixes for the next patch release
2019-02-27 17:02:21 -05:00
54e5c76333
Bump KIM API version to 2.0.1
2019-02-27 15:50:08 -06:00
6bf9c06a5a
Step version string for next patch release
2019-02-27 16:19:20 -05:00
9cc7bea05d
bugfix for changes in #1340
2019-02-27 16:09:46 -05:00
099b9baf0d
update blob about providing a suitable e-mail contact in PR template
2019-02-27 16:08:42 -05:00
28f1ad9145
update License section to unconditionally confirm GPL and LGPL licensing
2019-02-27 16:08:41 -05:00
f178cc0a73
add template for help requests and generic issues
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NOTE: the help request issue template actually asks people
to post to the lammps-users mailing list.
2019-02-27 16:08:41 -05:00
9185f28a12
correct compute group/group documentation for use with EAM styles
2019-02-27 16:08:41 -05:00
229ded45ee
pull request template update
2019-02-27 16:08:41 -05:00
ba320967a5
fix variable delete bug reported in #1346
2019-02-27 16:08:41 -05:00
73401d02c0
convert a couple of inputs from using pair style reax to reax/c
2019-02-27 16:08:41 -05:00
eb39866e87
Merge pull request #1340 from akohlmey/bonus-data-checks
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Bonus data checks and updates. Part 1
2019-02-27 15:10:58 -05:00
0efc3765f8
add warning when writing incomplete data file due to bonus data
2019-02-27 14:57:25 -05:00
05774ed894
Merge pull request #1315 from jan-janssen/patch-1
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Adjust LAMMPS python module for compiling the shared library with CMake, which uses a different extension on MacOS X.
2019-02-27 14:46:53 -05:00
c4d081b507
hide output to stderr when looking for adios-config. we only need the error status.
2019-02-27 14:16:36 -05:00
9bec93faa9
update spell-checking false positives for USER-ADIOS package
2019-02-26 19:51:18 -05:00
9178b9446a
remove trailing whitespace
2019-02-26 19:50:50 -05:00
eea30c5b76
half-bond lists and no bond migration for local hyper
2019-02-26 16:17:31 -07:00
36b8271e04
Merge pull request #1348 from akohlmey/create-atoms-optimization
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Optimization for create_atoms with regions (2nd attempt)
2019-02-26 12:19:37 -05:00
de29763d1a
new attempt at the create_atoms optimization for small regions in large boxes
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this passes the test input with the rotated lattice
2019-02-25 17:11:54 -05:00
29073f7d0e
Merge branch 'team' into comm_squash
2019-02-25 09:20:13 -07:00
38c6c1907b
Merge branch 'master' into team
2019-02-25 09:19:54 -07:00
85a14ebcb8
Fix issue with comm squash
2019-02-25 09:17:34 -07:00
0a02097e20
Add squashed comm forward for Kokkos
2019-02-25 08:39:54 -07:00
394fd751d1
Merge pull request #1344 from erozic/bugfix-library-scatter-subset
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Fixed bug in lammps_scatter_atoms_subset...
2019-02-22 15:10:33 -05:00
d76569c033
Merge pull request #1320 from eofetis/manual-pdf-support
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Add support for Sphinx+PDF+MathJax
2019-02-22 15:10:13 -05:00
e6df92e65a
Merge pull request #1011 from ellio167/kim-v2-update
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KIM v2 update
2019-02-21 20:06:59 -05:00
e6a7c8b03b
Merge pull request #1335 from donatas-surblys/langevin-tally-zero
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correct fix langevin with tally yes zero yes
2019-02-21 20:06:44 -05:00
b38033bc59
Fixed bug in lammps_scatter_atoms_subset...
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- ids was ignored for the single-value integer arrays (e.g. type, id, ...)
2019-02-21 01:07:46 +01:00
3ad268739b
Add dump adios to PDF build. Update example config with better documentation
2019-02-20 17:02:48 -05:00
a5f20305d4
Add user-adios to PACKLIB and PACKEXT
2019-02-20 16:28:51 -05:00
2de01cef45
Dump atom/adios and dump custom/adios command notifications
2019-02-20 16:21:07 -05:00
1179beb543
Makefile build support for USER-ADIOS and build documentation
2019-02-20 14:42:28 -05:00
75fe967876
remove fluff about adios in CMakeLists.txt.
2019-02-20 09:02:24 -05:00
9c52a37546
PIMPL implementation of USER-ADIOS to hide internal data from style header file
2019-02-20 09:02:24 -05:00
a4b9542ba9
remove personal runconf file. cleanup ADIOS2 xml config file for example
2019-02-20 09:02:24 -05:00
410d79d8b7
Add an example for USER/adios based on the balance example
2019-02-20 09:02:24 -05:00
200fed9d4c
Fix basic errors in USER-ADIOS code
2019-02-20 09:02:24 -05:00
24234d3a0b
Fixed cmake build for ADIOS 2.x
2019-02-20 09:02:24 -05:00
8db88b1c02
Added initial untested ADIOS 2.x code with cmake building problems
2019-02-20 09:02:24 -05:00
4e26ca29f7
Changes to new generalized granular pair styles and fix wall/gran
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-Clean-up of unused variables in code
-Bug fix for single method of pair granular
-Changes to fix wall/gran to fix issues with JKR
-Doc page updates for fix wall/gran and fix wall/gran/region
2019-02-19 16:47:13 -07:00
ff795e761a
Added generalized granular option to fix wall/gran and fix wall/gran/region; some minor bug fixes for pair granular
2019-02-19 14:31:27 -07:00
