f5f73b0172
Merge pull request #958 from ndtrung81/gpu-updates
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Bug fixes and updates to the GPU package
2018-06-22 08:52:20 -06:00
28504e91c0
Added missing source files for born/coul/wolf/cs in the gpu library
2018-06-20 15:08:24 -05:00
a9b794b2ab
Updates to the core-shell gpu pair styles
2018-06-20 10:43:13 -05:00
3ae8fdccd8
Updated the kernels for born/coul/long/cs and coul/long/cs gpu styles
2018-06-19 16:22:00 -05:00
70a7b37614
Updated pair coul/long/cs and born/coul/long/cs; updated gpu neighbor builds to support core-shell styles where r2 can be tiny.
2018-06-19 15:50:02 -05:00
fe14bfd1d2
Merge pull request #951 from martok/meam-diaref-fix
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Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
2018-06-18 10:29:57 -06:00
16cc613993
Merge pull request #920 from junghans/mscg
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cmake: add DOWNLOAD_MSCG option
2018-06-18 10:06:16 -06:00
6842a527e0
Fixed bugs and added born/coul/long/cs/gpu and coul/long/cs/gpu, need tests
2018-06-18 00:15:28 -05:00
265b6c261e
Fixed bugs with lj/expand/coul/long and its gpu version
2018-06-15 23:38:37 -05:00
fe483a769f
update makefiles in lib/linalg to support .F files in addition to .f files
2018-06-15 15:35:34 -04:00
f312fbfe32
update Install.py to use a specific numbered release version instead of master
2018-06-15 15:16:10 -04:00
f68c6dddb8
Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
2018-06-15 12:33:38 +02:00
661848139c
Merge pull request #926 from ndtrung81/gpu-updates
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some updates to the GPU package
2018-06-13 12:57:01 -06:00
37268e435b
Merge remote-tracking branch 'origin/master' into mscg
2018-06-08 18:06:06 -06:00
a4a3133b76
Switched to standard C++ header files for consistency with other source files
2018-06-01 23:13:49 -05:00
c27e617fd8
Add logic to Makefile.kokkos
2018-05-29 11:33:18 -06:00
1422b0413b
Update Kokkos library to v2.7.00
2018-05-25 15:00:53 -06:00
341fa160fe
Updated UCL_Device built with OpenCL to use platforms that support accelerators by default
2018-05-23 16:11:55 -05:00
2f9e6d4566
Fixed bugs in lal_device.cpp with node_names dynamically allocated and dipole/long/gpu
2018-05-21 23:32:25 -05:00
4ec31564fe
fix preprocessor directive bug in lib/atc
2018-05-21 16:50:16 -04:00
838a1938bb
Added pair styles lj/expand/coul/long to USER-MISC and its gpu version to GPU package, added lj/cut/dipole/long/gpu; and added an example Makfile to build GPU package for multi-arch
2018-05-20 17:03:12 -05:00
2e7b919774
linalg: update to netlib lapack-3.7.1
2018-05-18 15:20:47 -06:00
858c211fdc
linalg: add functions needed for MSCG
2018-05-18 15:08:08 -06:00
5a4a7cebc1
Fix performance regression in KOKKOS package
2018-05-16 16:12:05 -06:00
bebf25dcb3
Merge pull request #912 from ellio167/kim-update
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Update to kim-api-v1.9.5
2018-05-14 16:16:18 -06:00
09046ad3f7
Update to kim-api-v1.9.5
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Fixes the 'everything' option
2018-05-12 10:08:09 -05:00
233f03ea8e
windows portability bugfix
2018-05-11 18:03:49 -04:00
724ade0af3
silence compiler warnings about bool vs int in AtC lib
2018-05-10 18:48:47 -04:00
40a8b1af79
fix stupid bug in AtC when using alloca() instead of VLAs
2018-05-10 17:42:10 -04:00
79d1d3458e
revive lib/atc/Makefile.mpic++
2018-05-10 15:44:36 -04:00
fccc16f42c
tune OpenCL for generic architecture by default
2018-05-08 00:50:23 -04:00
e7e1827e57
remove variable length arrays in gpu lib
2018-05-08 00:48:53 -04:00
318dfd0613
correct indentation
2018-05-08 00:32:49 -04:00
f4d14c96e8
convert poems lib to use c++-style header includes
2018-05-08 00:29:56 -04:00
3394d18a2a
convert gpu lib to use c++-style include files
2018-05-08 00:25:10 -04:00
ff6507e7b7
convert colvars lib to use c++ style header files
2018-05-08 00:17:57 -04:00
fff962646f
convert awpmd header include to c++ style
2018-05-08 00:10:20 -04:00
f39a8d46d1
convert atc library header files to C++ style
2018-05-08 00:05:18 -04:00
1888b616c4
remove some extra semicolons
2018-05-07 18:04:25 -04:00
104dde27ed
eliminate variable length arrays from AtC lib for C++ standard compliance
2018-05-07 17:36:34 -04:00
551ea9694d
add VTK config for recent fedora versions
2018-05-07 07:23:29 -04:00
f4fbdea0b3
update .gitignore for lib/latte
2018-05-07 07:23:29 -04:00
88dca11b3c
update colvars dependencies
2018-05-05 02:36:02 -04:00
460e8bd298
add return value to non-void function
2018-05-05 02:35:42 -04:00
0c005f5cb0
Small fixes to Colvars library
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Primarily a list of small fixes, combined with cosmetic changes and cleanups
in several files.
6d0c917 2018-04-29 Fix missing deallocation of output stream object (reported by HanatoK) [Giacomo Fiorin]
c92d369 2018-04-17 Do not test for atom group size [Jérôme Hénin]
431e52a 2018-04-06 Allow scripted/custom colvars to be periodic [Jérôme Hénin]
81d391f 2018-04-05 Split colvarcomp constructor into POD constructor + init() function [Giacomo Fiorin]
9b85d5f 2018-03-13 Fix issue with out-of-order atom selections; clarify format for ref positions [Giacomo Fiorin]
0e0ed37 2018-03-07 Support triclinic unit cells in VMD, clean up PBC functions [Giacomo Fiorin]
eed97c9 2018-02-24 Obtain integer version number from version string [Giacomo Fiorin]
c17f3cd 2018-02-23 Write trajectory labels only when needed [Giacomo Fiorin]
2018-05-02 15:03:56 -04:00
430027465f
Merge pull request #868 from junghans/latte
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cmake: update latte to v1.1.1
2018-04-13 08:44:59 -06:00
8f1487fbc6
update lib/latte/Install.py to be consistent with CMake config
2018-04-11 11:20:39 -04:00
bc49ce611a
restore python3 compatibility
2018-04-09 23:08:49 -04:00
af8e258ebb
Revert to previous code without plug-in interface
2018-04-03 17:17:23 -05:00
3f3bab4e71
Create KIM_LAMMPS_PlugIn.h & related changes
2018-04-02 11:45:35 -05:00
