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18616 Commits

Author SHA1 Message Date
julient31 cedcc6fc50 Commit JT 111519 
- modified documentation spin (compute and exchange)
- modified compute spin for Ts
 2019-11-15 09:27:02 -07:00
julient31 93bd2f4ab0 Commit JT 111319 
- addind 4 first benchmark examples (in examples/SPIN/benchmark)
- corrected typo in examples (in dump commands)
 2019-11-13 20:46:28 -07:00
julient31 f80c527b17 Commit JT 100619 
- modified precession and Langevin/spin
 2019-11-06 14:15:25 -07:00
julient31 816546d008 Commit3 JT 110419 
- comments in precession
 2019-11-04 17:38:32 -07:00
julient31 74e502eb63 Commit2 JT 110419 
- removed all tabs from spin package
 2019-11-04 09:59:37 -07:00
julient31 d64bc2a1b7 Commit JT 110419 
- commit changes examples
 2019-11-04 08:05:07 -07:00
julient31 4743c0004f Commit JT 102819 
- corrected issue in Zeeman precession
- improved documentation of Zeeman interaction
 2019-10-28 15:34:52 -06:00
Axel Kohlmeyer 67b174701e
Merge pull request #1744 from akohlmey/collected-small-fixes 
Collected small fixes for next patch release
 2019-10-28 12:17:35 -04:00
Axel Kohlmeyer fe5d62c82d
whitespace cleanup 2019-10-28 09:08:33 -04:00
Axel Kohlmeyer c7900cee55
partial2 is never initialized changing code to be like ewald/dipole instead 2019-10-28 09:06:03 -04:00
Axel Kohlmeyer b3dbf7925a
print warning when GPU pair style increases the communication cutoff 2019-10-26 05:15:58 -04:00
Axel Kohlmeyer 9a7caebf57
fix c-syntax in python error. 2019-10-26 05:14:55 -04:00
Axel Kohlmeyer b631362137
Merge pull request #1735 from ndtrung81/gpu-mem-leak-init 
Gpu mem leak with init invoked multiple times
 2019-10-25 17:08:21 -04:00
Axel Kohlmeyer c5b7b9649f
Merge pull request #1742 from athomps/python-extract-compute-bug 
Fixes bug in extract_compute() python method
 2019-10-25 17:07:01 -04:00
Axel Kohlmeyer f21b059cd4
fix another bug in extract_compute() method of LAMMPS python module 2019-10-25 16:16:39 -04:00
Axel Kohlmeyer 873e01424e
Merge pull request #1721 from akohlmey/fix-compiler-warnings 
Reduce compiler warnings and try to correct problems flagged by them and a few others
 2019-10-25 16:01:24 -04:00
Axel Kohlmeyer f7a6edd5f9
fix typos 2019-10-25 15:32:12 -04:00
Axel Kohlmeyer 5f39771f28
use fdotf consistently and not fdotfloc. 2019-10-25 15:24:17 -04:00
Axel Kohlmeyer 9588de08e3
not using fdofloc, so store results in fdotf 2019-10-25 15:22:39 -04:00
Axel Kohlmeyer a54f191c2a
revert changes to force tolerance computations 2019-10-25 15:06:19 -04:00
Axel Kohlmeyer 22288e06b7
Merge branch 'master' into fix-compiler-warnings 2019-10-25 14:07:50 -04:00
Axel Kohlmeyer 33b14891ab
Merge pull request #1730 from ohenrich/user-cgdna 
USER-CGDNA quasi-unique base pairing
 2019-10-25 13:45:29 -04:00
Axel Kohlmeyer 9ecbaf0407
Merge pull request #1732 from wmbrownIntel/doc-gayberne-update 
Fixing Gay-Berne "extra" documentation to define epsilon parameters c…
 2019-10-25 13:43:40 -04:00
Axel Kohlmeyer d805c7db33
Merge pull request #1733 from wmbrownIntel/intel-cpp11-make 
Adding -std=c++11 specifier to Intel Makefiles
 2019-10-25 13:43:26 -04:00
Axel Kohlmeyer 3d7881b3d7
Merge pull request #1734 from jrgissing/arrhenius_constraint 
Bond/react: Arrhenius constraint
 2019-10-25 13:42:28 -04:00
Axel Kohlmeyer 6282f9aa58
Merge pull request #1731 from akohlmey/safe-fread-calls 
Replace calls to fread() with a "safe" version
 2019-10-25 12:41:41 -04:00
Aidan Thompson 8f8bcf5f7b Fixes bug in extract_compute() python method 2019-10-24 16:17:32 -06:00
Axel Kohlmeyer 634c0537a1
Merge pull request #1738 from akohlmey/singularity-update 
Update singularity definition files in tools folder
 2019-10-23 00:19:52 +02:00
Richard Berger 648799ef5e Add PowerTools repo for CentOS8 Singularity definition 
Some packages were moved into a PowerTools repo in RHEL8/CentOS8.
 2019-10-22 11:22:34 -04:00
Axel Kohlmeyer 054766a380
include info about ready-to-use images uploaded to the singularity library 2019-10-21 14:54:30 +02:00
Axel Kohlmeyer 5200d60dd3
update singularity definition files 2019-10-21 11:29:08 +02:00
Axel Kohlmeyer e7cb2f4cac
put back overly eager deleted code that is used without -DNDEBUG 2019-10-21 03:25:21 -04:00
Axel Kohlmeyer b4b071ee60
modernize fortran code in eam_database to replace features no longer allowed in fortran 2018 2019-10-21 03:12:17 -04:00
Axel Kohlmeyer 08b55c4ca5
silence compiler warning 2019-10-20 19:00:54 -04:00
Axel Kohlmeyer c144b1af71
fix typos 2019-10-20 18:42:22 -04:00
Axel Kohlmeyer 6767fa5604
update supported plumed library to version 2.5.3 2019-10-20 16:27:32 -04:00
Axel Kohlmeyer 67512f8afc
remove bogus POEMS header files from AtC lib folder 2019-10-20 16:13:03 -04:00
jrgissing e44402326f doc typo 2019-10-20 13:21:20 -06:00
Axel Kohlmeyer b705525734
resolve unused parameter warnings in USER-ATC package 2019-10-20 13:36:06 -04:00
Trung Nguyen 86f644979c Updated pppm 2019-10-20 00:18:28 -05:00
jrgissing a69bd0405a add lowercase 'arrhenius' keyword to spellcheck 2019-10-19 23:09:10 -06:00
Trung Nguyen dfbee32575 Fixing issues with growing memory allocation with multiple init calls 2019-10-19 23:35:52 -05:00
jrgissing d429143589 bond/react: Arrhenius constraint 2019-10-19 22:15:52 -06:00
Jacob Gissinger 5d47508829
Merge pull request #58 from lammps/master 
rebase
 2019-10-19 20:21:53 -06:00
Axel Kohlmeyer 118c2e5be3
missed one unchecked call to ftruncate() 2019-10-19 16:36:13 -04:00
Axel Kohlmeyer fd9da6f934
make use of utils::sfgets() in a few more places 2019-10-19 13:26:55 -04:00
Axel Kohlmeyer d8c86d9abc
avoid buffer overflow 2019-10-19 11:46:00 -04:00
Axel Kohlmeyer fb37c6eb17
reorder initialization to match definition 2019-10-19 11:45:45 -04:00
Axel Kohlmeyer 0c433d5773
update formatting to not be misleading 2019-10-19 11:45:26 -04:00
Axel Kohlmeyer 95c515420a
remove dead code 2019-10-19 11:44:56 -04:00