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20302 Commits

Author SHA1 Message Date
Axel Kohlmeyer 2ef4c4166d
update container definitions for building documentation 2020-04-02 17:48:17 -04:00
Axel Kohlmeyer ce80cae5c4
update list of false positives for ubuntu 16.04 2020-04-02 17:42:11 -04:00
Axel Kohlmeyer 3f630f799e
fix up non-ascii characters so doc tools can work with LC_ALL=C 2020-04-02 17:29:42 -04:00
Axel Kohlmeyer 237c8f0bec
improve portability to older python versions 2020-04-02 17:13:19 -04:00
Axel Kohlmeyer a9dad3d46c
test for PDFLaTeX and update README 2020-04-02 14:31:47 -04:00
Axel Kohlmeyer 9397e11c6f
fix issue in README file 2020-04-02 13:29:37 -04:00
Axel Kohlmeyer 96a3ede4f4
Merge remote-tracking branch 'github/master' into collected-small-changes 2020-04-02 13:29:28 -04:00
Axel Kohlmeyer a68656567f
Merge pull request #1975 from rbberger/more_singularity_containers 
More Singularity container definitions
 2020-04-02 10:56:13 -04:00
Axel Kohlmeyer 96202ccf56
remove trailing whitespace 2020-04-01 20:27:43 -04:00
Axel Kohlmeyer eb955b44f8
Merge branch 'master' into collected-small-changes 2020-04-01 20:26:02 -04:00
Axel Kohlmeyer 2de7e90e58
add Fedora 30 definition and update README file 2020-04-01 20:21:30 -04:00
Axel Kohlmeyer 927b1b05e5
ignore singularity container files in the entire repo 2020-04-01 20:08:00 -04:00
Richard Berger 0cf48c37e1 Add NVIDIA Singularity container 2020-04-01 17:41:40 -04:00
Richard Berger 03988a9048 Add ROCm Singularity container 2020-04-01 17:29:07 -04:00
Richard Berger ccdf010ef0 Add Intel OpenCL Singularity container 2020-04-01 17:08:40 -04:00
Richard Berger dbdce3946b Update/Sync singularity container definition for Ubuntu 18.04 2020-04-01 16:35:00 -04:00
Axel Kohlmeyer 13da503704
Merge pull request #1974 from stanmoore1/makefile 
Fix MPI environment variable issue in Makefile.kokkos
 2020-04-01 14:06:13 -04:00
Axel Kohlmeyer e1924c6064
Merge pull request #1969 from stanmoore1/team_size 
Work around team_size issue in npair_kokkos
 2020-04-01 14:03:32 -04:00
Axel Kohlmeyer fd44f80022
Merge pull request #1973 from evoyiatzis/ext-fix-adapt 
Small extension of bonds supported by fix adapt
 2020-04-01 14:02:02 -04:00
Stan Moore 72200a9958 Fix MPI environment variable issue in Makefile.kokkos 2020-04-01 08:57:18 -06:00
Evangelos Voyiatzis 08e81d6a36
Update bond_fene.cpp 2020-04-01 15:15:52 +02:00
Evangelos Voyiatzis e93920bb5d
Update bond_nonlinear.cpp 2020-04-01 15:15:25 +02:00
Evangelos Voyiatzis ba81e6a955
Update bond_morse.cpp 2020-04-01 15:15:00 +02:00
Evangelos Voyiatzis 1157a2a4c2
Update bond_class2.cpp 2020-04-01 15:14:21 +02:00
Evangelos Voyiatzis 596ec06960
Update fix_adapt.rst 2020-04-01 15:01:34 +02:00
Evangelos Voyiatzis ef112be870
Update bond_nonlinear.cpp 2020-04-01 14:54:17 +02:00
Evangelos Voyiatzis d0c1b7ea08
Update bond_nonlinear.h 2020-04-01 14:52:41 +02:00
Evangelos Voyiatzis 9446f8f780
Update bond_fene.cpp 2020-04-01 14:51:23 +02:00
Evangelos Voyiatzis bd7deebca2
Update bond_fene.h 2020-04-01 14:50:32 +02:00
Evangelos Voyiatzis 5bc7a24479
Update bond_class2.cpp 2020-04-01 14:49:04 +02:00
Evangelos Voyiatzis 566e110e42
Update bond_class2.h 2020-04-01 14:48:13 +02:00
Evangelos Voyiatzis 494750b426
Update bond_morse.cpp 2020-04-01 14:46:52 +02:00
Evangelos Voyiatzis c472f38f5f
Update bond_morse.h 2020-04-01 14:44:54 +02:00
Axel Kohlmeyer fbac800b75
Merge pull request #1968 from junghans/cmake_kokkos_3 
cmake: fix up kokkos-3.0 update
 2020-03-31 16:29:44 -04:00
Stan Moore 3ba83de700 Work around team_size issue in npair_kokkos 2020-03-30 16:26:46 -06:00
Christoph Junghans cfd8ea1e36
KOKKOS.cmake: added missing default. 2020-03-30 13:53:26 -06:00
Christoph Junghans 1ceb335059
KOKKOS.cmake: make doc more clear 2020-03-30 12:29:19 -06:00
Christoph Junghans 802909386b
KOKKOS.cmake: fix a typo 2020-03-30 12:28:24 -06:00
Christoph Junghans dd7cb2b770 cmake: fix up kokkos-3.0 update 2020-03-30 11:51:30 -06:00
Axel Kohlmeyer 1316e93eb2
Merge pull request #1870 from stanmoore1/kk_2.99 
Update Kokkos library to v3.0
 2020-03-30 13:35:48 -04:00
Axel Kohlmeyer aa76ed0b0e
remove tab and trailing whitespace 2020-03-27 22:25:27 -04:00
Axel Kohlmeyer 2a7f690bf2
refactor error code handler to avoid possible string overflows and handle out of range argument 2020-03-27 21:09:20 -04:00
Axel Kohlmeyer d37e7a5025
fix whitespace issues 2020-03-27 21:08:43 -04:00
Axel Kohlmeyer 5a88db838d
Merge pull request #1946 from yafshar/kim-property 
Add new kim_property command
 2020-03-27 20:58:52 -04:00
Axel Kohlmeyer 6de66b1140
fix whitespace issues 2020-03-27 19:12:10 -04:00
Axel Kohlmeyer afc17b1d53
use american english spelling 2020-03-27 19:05:52 -04:00
Axel Kohlmeyer ad029f567f
Merge pull request #1965 from martok/meamc-docs 
MEAM/C: Improve documentation, error messages
 2020-03-27 18:54:07 -04:00
Sebastian Hütter 2d15071c9f Update Errors_messages.rst 2020-03-27 23:22:17 +01:00
Yaser Afshar 24ed8749d2 a kim-property command example 2020-03-27 17:17:04 -05:00
Axel Kohlmeyer 06a9fda7a4
Merge pull request #1966 from rbberger/library-interface-update 
Allow query of available styles from lib interface
 2020-03-27 17:54:46 -04:00