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
d52540ea31
Merge pull request #1571 from stanmoore1/kk_snap_opt
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Add optimized version of Kokkos SNAP potential
2019-07-19 19:10:10 -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
502fbfb78a
Fix memory issue
2019-07-19 15:20:22 -06:00
276e3b2df1
update fix tmd input similar to read_data
2019-07-19 14:00:24 -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
e72aef2a96
more sscanf() return value checking
2019-07-19 12:01:16 -04:00
c7bccc5e7a
Workaround for GCC internal compiler error
2019-07-19 09:40:19 -06:00
d730ef5b19
fix typo
2019-07-19 11:31:45 -04:00
44c9d3c1be
Merge pull request #60 from evoyiatzis/patch-1
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Update compute.txt with missing one line comments on compute commands
2019-07-19 11:26:03 -04:00
1de00aaab0
improve parsing of data file header
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the header lines are now checked using regular expressions
instead of strstr() which allows for stricter checking, but
also is more forgiving in terms of extra or different whitespace
return value of sscanf() calls is checked and on failure LAMMPS errors out
2019-07-19 11:16:41 -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
4c328bf846
add metachars '\i' and '\f' to regexp for interger and floating point number chars
2019-07-19 10:39:06 -04:00
babbdaff2c
step version string for next patch release
2019-07-19 08:31:04 -04:00
c2643a519e
Clarified explanation of new example3
2019-07-19 13:29:39 +01:00
0ee0ea109c
Removed references to pair_oxdna2_stk
2019-07-19 12:43:37 +01:00
57fd9723a5
Added comment on new duplex3
2019-07-19 12:30:01 +01:00
e2a7cdc4f7
Updated extended documentation
2019-07-19 12:20:56 +01:00
92b53c7bc2
Merge pull request #1570 from julient31/spin-update
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Minor corrections in the SPIN package
2019-07-19 07:03:40 -04:00
7bf9757755
Updated input and log files, amended comment in data files
2019-07-19 11:57:58 +01:00
3acb09e3b1
Corrected virial, altered calculation of stacking strength
2019-07-19 11:09:47 +01:00
e5fffa59ef
Add optimized version of Kokkos SNAP
2019-07-18 15:29:45 -06:00
22b73a316f
Commit2 JT 071719
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- added 'magnetons' to false-positive for doc
2019-07-17 22:15:23 -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
856efa28aa
fix issue #1568
2019-07-17 19:37:08 -04:00
02b0fb454f
include rmass[] in border communication. will otherwise trigger issues with fix shake.
2019-07-17 16:34:43 -04:00
bcf600d781
let CMake configuration default to Release with debug settings
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this way we can more easily get detailed stack traces from people compiling with CMake
2019-07-17 15:47:28 -04:00
06275b03c0
refactor FFT handling in CMake module for KSPACE.
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This also improves the FFT info output in the PPPM styles
2019-07-17 15:46:39 -04:00
354f4d19fd
Update to kim-api-2.1.0 release
2019-07-16 22:11:23 -05:00
5b4f77b919
kim_query check for explicit 'model=' key in arguments (give error if present).
2019-07-16 16:20:48 -05:00
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
0a90032b4c
Merge pull request #1563 from stanmoore1/kk_setforce
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Fix segfault in fix_setforce_kokkos
2019-07-15 18:07:10 -04:00
6742f371ad
Merge pull request #1561 from akohlmey/fix-user-intel-nve-bug
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Fix bug in fix nve/intel
2019-07-12 19:59:21 -04:00
61220f9b6c
Merge pull request #1562 from athomps/langevin-rm-notemplate
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Removed TEMPLATED_FIX_LANGEVIN ifdef and untemplated version of fix langevin
2019-07-12 19:58:34 -04:00
3e90b82c8e
Merge pull request #1564 from akohlmey/gpu-lib-clang-cplusplus
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Improve portability of GPU library to CLang compilers
2019-07-12 19:58:15 -04:00
e832b5d50b
make clang++ happy when trying to compile the GPU library
2019-07-12 15:42:16 -04:00
a51479a62b
Fix bug in fix_setforce_kokkos
2019-07-12 11:53:32 -06:00
08ed046a69
Removed TEMPLATED_FIX_LANGEVIN ifdef
2019-07-12 11:29:14 -06:00
944c3bc91d
fix bug reported by jesse carter on lammps-users
2019-07-11 17:42:58 -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
dbd0158d3f
Adjust/update kim_query do_query() routine
2019-07-11 12:01:35 -05:00
7109c1013a
Merge pull request #1560 from stanmoore1/kk_halffull
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Fix memory issue in Kokkos neigh list when using half-from-full
2019-07-11 06:28:43 -04:00
1a0662c386
Some corrections and additions to kim_commands docs
2019-07-10 22:11:47 -05:00
