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18048 Commits

Author SHA1 Message Date
Axel Kohlmeyer ce9c5e41a8
Merge branch 'new-jacobi' into improve-include-consistency 2019-07-23 13:56:30 -04:00
Axel Kohlmeyer b6b802d0b1
correct forward declaration of POEMS workspace class 2019-07-22 14:36:09 -04:00
Axel Kohlmeyer 320be3bcef
undo changes to poems library and package as they fail regression testing 2019-07-22 14:22:36 -04:00
Axel Kohlmeyer 72797b3063
Merge branch 'master' into improve-include-consistency 2019-07-22 13:31:03 -04:00
Ellad Tadmor 36ac47c2c6 Merge branch 'kim-simulator-models' of github.com:ellio167/lammps into kim-simulator-models 2019-07-22 10:55:30 -05:00
Ellad Tadmor f5beb418e8 Put in KIM ID for IFF model in kim_commands usage examples 2019-07-22 10:54:53 -05:00
Rupert Nash 243ce8dbfc
Merge branch 'master' into compute_momentum 2019-07-22 09:48:08 +01:00
Rupert Nash c831cee21d
Fix typos in documentation 2019-07-22 09:46:01 +01:00
Ryan S. Elliott f2978475af Update docs 
* bring homebrew install notes up-to-date
* update openkim docs
 2019-07-21 15:17:53 -05:00
Ryan S. Elliott 03d26f6f6f Merge branch 'master' into kim-simulator-models 2019-07-21 13:59:48 -05:00
Axel Kohlmeyer f4df51763d
Merge pull request #1574 from akohlmey/next_version 
Step version string for next patch release
 2019-07-20 08:49:03 -04:00
Adrian-Diaz 9239c9dedb patch niche rcb issue 2019-07-19 17:13:44 -06:00
Axel Kohlmeyer d52540ea31
Merge pull request #1571 from stanmoore1/kk_snap_opt 
Add optimized version of Kokkos SNAP potential
 2019-07-19 19:10:10 -04:00
Axel Kohlmeyer a50d57bceb
Merge branch 'master' into improve-include-consistency 
# Conflicts:
#	src/utils.cpp
 2019-07-19 17:57:58 -04:00
Axel Kohlmeyer 981b9a1f7a
Merge pull request #1567 from akohlmey/collected-small-fixes 
Collected small fixes and update for the next patch
 2019-07-19 17:25:39 -04:00
Axel Kohlmeyer 895d4fa927
Merge pull request #1575 from akohlmey/better-error-checking-on-parsing 
Better error checking on parsing files
 2019-07-19 17:25:16 -04:00
Stan Moore 502fbfb78a Fix memory issue 2019-07-19 15:20:22 -06:00
Axel Kohlmeyer 276e3b2df1
update fix tmd input similar to read_data 2019-07-19 14:00:24 -04:00
Axel Kohlmeyer ceb2ce5814
Merge branch 'master' into improve-include-consistency 
# Conflicts:
#	src/USER-CGDNA/pair_oxdna2_stk.cpp
 2019-07-19 13:26:00 -04:00
Axel Kohlmeyer 67b74aea63
Merge pull request #1573 from ohenrich/user-cgdna 
Update for USER-CGDNA package
 2019-07-19 13:24:07 -04:00
Axel Kohlmeyer e72aef2a96
more sscanf() return value checking 2019-07-19 12:01:16 -04:00
Stan Moore c7bccc5e7a Workaround for GCC internal compiler error 2019-07-19 09:40:19 -06:00
Axel Kohlmeyer d730ef5b19
fix typo 2019-07-19 11:31:45 -04:00
Axel Kohlmeyer 44c9d3c1be
Merge pull request #60 from evoyiatzis/patch-1 
Update compute.txt with missing one line comments on compute commands
 2019-07-19 11:26:03 -04:00
Axel Kohlmeyer 1de00aaab0
improve parsing of data file header 
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
Axel Kohlmeyer 8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files 2019-07-19 11:14:39 -04:00
Evangelos Voyiatzis 4f7c95d87e
Update compute.txt 
Addition of a few one-liners
 2019-07-19 17:13:38 +02:00
Axel Kohlmeyer 4c328bf846
add metachars '\i' and '\f' to regexp for interger and floating point number chars 2019-07-19 10:39:06 -04:00
Axel Kohlmeyer babbdaff2c
step version string for next patch release 2019-07-19 08:31:04 -04:00
Oliver Henrich c2643a519e Clarified explanation of new example3 2019-07-19 13:29:39 +01:00
Oliver Henrich 0ee0ea109c Removed references to pair_oxdna2_stk 2019-07-19 12:43:37 +01:00
Oliver Henrich 57fd9723a5 Added comment on new duplex3 2019-07-19 12:30:01 +01:00
Oliver Henrich e2a7cdc4f7 Updated extended documentation 2019-07-19 12:20:56 +01:00
Axel Kohlmeyer 92b53c7bc2
Merge pull request #1570 from julient31/spin-update 
Minor corrections in the SPIN package
 2019-07-19 07:03:40 -04:00
Oliver Henrich 7bf9757755 Updated input and log files, amended comment in data files 2019-07-19 11:57:58 +01:00
Oliver Henrich 3acb09e3b1 Corrected virial, altered calculation of stacking strength 2019-07-19 11:09:47 +01:00
Stan Moore e5fffa59ef Add optimized version of Kokkos SNAP 2019-07-18 15:29:45 -06:00
jrgissing 87154da7f5 another Unix path correction 2019-07-17 23:24:12 -06:00
jrgissing 8cf1084dec bond/react: use Unix path in docs 2019-07-17 23:05:28 -06:00
jrgissing 92518e53f4 Revert "spelling: attempt add file paths to false positives" 
This reverts commit 0c4af8b820.
 2019-07-17 22:58:40 -06:00
julient31 22b73a316f Commit2 JT 071719 
- added 'magnetons' to false-positive for doc
 2019-07-17 22:15:23 -06:00
julient31 60ebc08d0f Commit JT 071719 
- 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
Axel Kohlmeyer 856efa28aa
fix issue #1568 2019-07-17 19:37:08 -04:00
Axel Kohlmeyer 02b0fb454f
include rmass[] in border communication. will otherwise trigger issues with fix shake. 2019-07-17 16:34:43 -04:00
Axel Kohlmeyer bcf600d781
let CMake configuration default to Release with debug settings 
this way we can more easily get detailed stack traces from people compiling with CMake
 2019-07-17 15:47:28 -04:00
Axel Kohlmeyer 06275b03c0
refactor FFT handling in CMake module for KSPACE. 
This also improves the FFT info output in the PPPM styles
 2019-07-17 15:46:39 -04:00
Ryan S. Elliott 354f4d19fd Update to kim-api-2.1.0 release 2019-07-16 22:11:23 -05:00
Ryan S. Elliott 5b4f77b919 kim_query check for explicit 'model=' key in arguments (give error if present). 2019-07-16 16:20:48 -05:00
Ellad Tadmor b61b48235b Updated openkim.org documentation URLs to new /doc/* locations 2019-07-16 15:19:28 -05:00
Ellad Tadmor 658cda9b67 Updated kim_query documentation to new format 2019-07-16 15:02:24 -05:00