439c2fd980
Merge pull request #677 from stanmoore1/kk_update
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Update to Kokkos r2.04.04 and add workaround for performance regression
2017-10-05 17:10:00 -06:00
a55adf4a68
Update to Kokkos r2.04.04 and add workaround for performance regression
2017-10-03 11:30:00 -06:00
e6969002ce
having plain filelink instead of filelink.o confuses KOKKOS linking with nvcc
2017-09-25 19:37:37 -04:00
ee487ef4aa
Merge pull request #652 from junghans/latte
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Add LATTE fix
2017-09-22 10:32:19 -06:00
a8ae886667
update fix latte examples and virial
2017-09-21 10:40:54 -06:00
dd49d54889
new SNAP potentials and examples
2017-09-20 08:54:30 -06:00
59d2e13d48
add .gitignore and add Makefile.lammps.* symlinks to stay consistent with other libraries
2017-09-19 19:06:02 -04:00
ac897ea645
LATTE package doc update and some small code changes
2017-09-19 16:27:25 -06:00
be96486d66
compile all objects in the GPU library with -fPIC for building shared object
2017-09-19 11:24:48 -04:00
48dd824b26
ignore generated header files with OpenCL kernels
2017-09-19 11:24:38 -04:00
02665e45a4
fix doc in lib/latte/Makefile.lammps.*
2017-09-15 17:52:14 -06:00
17aeccf19f
Merge remote-tracking branch 'origin/master' into latte
2017-09-15 16:18:13 -06:00
f1fce64ff9
Fix small typo to calculation of accumulated work in Colvars
2017-09-14 12:58:00 -04:00
f971cd6e45
Merge pull request #647 from rbberger/gpu_opencl_2
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Use OpenCL 2.x API in GPU package when supported
2017-09-12 10:56:13 -06:00
e927794696
Merge pull request #643 from andeplane/gpu_opencl_compile_fix
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Fixed OpenCL compilation issues with __global keywords
2017-09-12 10:31:22 -06:00
84b84c10db
Use OpenCL 2.x API in GPU package when supported
2017-09-09 19:53:56 -04:00
2f6be88c4a
Merge remote-tracking branch 'origin/master' into exaalt
2017-09-08 07:04:12 -06:00
7b1542a0ba
merging stable and exaalt branches into exaaltstable
2017-09-07 16:31:50 -06:00
dbc60d949f
Fixed OpenCL compilation issues with __global keywords
2017-09-06 15:08:02 +02:00
cbf3646806
Merge branch 'master' into USER-DPD_kokkos
2017-08-23 15:20:56 -06:00
b6c93f96cf
Merge pull request #629 from stanmoore1/kokkos_update
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Update Kokkos library to v2.04.00
2017-08-23 14:39:42 -06:00
e88ff8d6f9
correct embedded help for GPU lib Install.py
2017-08-23 15:20:30 -04:00
5c985946d5
Merge branch 'master' into USER-DPD_kokkos
2017-08-22 13:50:19 -06:00
090c792d90
Update Kokkos library to v2.04.00
2017-08-22 13:42:02 -06:00
c46d5ff422
Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10
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Minor fixes to Colvars module
2017-08-17 11:32:38 -06:00
dd67989c76
Merge pull request #601 from stanmoore1/kokkos_update
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Update Kokkos library to v2.03.13
2017-08-17 11:32:18 -06:00
00aafef1a8
Merge pull request #597 from ndtrung81/three-body-short-nlist
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Implementing short neighbor lists for three-body gpu styles
2017-08-17 11:31:59 -06:00
4041db8d1a
Merge branch 'master' into USER-DPD_kokkos as of patch 10Aug17
2017-08-11 13:25:28 -04:00
c6d923b6c8
make download function more resilient by also catching failed execution
2017-08-10 21:15:35 -04:00
6d24be8bb7
whitespace cleanup
2017-08-10 21:14:40 -04:00
da01be7c18
More robust change from initial to target restraint centers in Colvars
2017-08-10 09:22:53 -04:00
146aa4cdbd
fall back to wget when curl is not available
2017-08-10 09:05:23 -04:00
2f3747eb6e
we need to override compiler flags in lib/voronoi/Install.py
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The default compiler flags in voro++'s config.mk file do not include
-fPIC, which makes it incompatible with building the shared object for
the python wrapper.
2017-08-10 08:34:46 -04:00
2bc6ad80d4
avoid writable string and deprecated implicit conversion warning
2017-08-10 07:45:21 -04:00
6780c73907
restore mpic++ makefile to resolve regression test failure
2017-08-09 07:10:08 -04:00
b7b1257b01
remove attempts to use urllib and use curl for all downloading. restore printing help with no flags.
2017-08-08 17:00:09 -04:00
30431d4edb
rework Install.py for gpu library. make it consistent with other lib folders and support python3
2017-08-08 16:57:27 -04:00
8a7a831bd6
Remove redundant check in Makefile.kokkos
2017-08-08 12:57:22 -06:00
c53a84a967
update README file for lib/mscg
2017-08-08 13:55:12 -04:00
d2b0c287d2
add local makefile overrides to be compatible with standard suffixes
2017-08-08 13:19:44 -04:00
b3244f9c98
more lib compilation updates
2017-08-08 07:20:33 -04:00
8bba29d91e
more lib installation cleanup
2017-08-07 17:21:45 -04:00
135b1650f1
revamp of library builds
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- remove cross compiler stuff
- make use of Install.py consistent
- provide options for Makefile.serial and Makefile.mpi that match those in src
2017-08-07 17:13:01 -04:00
163ed27618
update .gitignore
2017-08-04 16:10:59 -04:00
23ca0099f7
more updates to kim/Install.py to restore missing functionality and align with other scripts
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- build into local directory to replace existing installation is now default
- add wrapper function that calls curl in case python package has not ssl support
- have to specify -n flag to avoid wiping out the existing installation
- can specify -p to point to an existing kim-api installation (implies -n)
2017-08-04 14:47:32 -04:00
8431ca5fec
Remove tpls directory
2017-07-31 10:54:07 -06:00
13f2d39f55
Update Kokkos library to v2.03.13
2017-07-31 10:34:21 -06:00
9bfd9267fa
update and automate the QUIP configuration so that no environment variables are needed
2017-07-28 16:11:13 -04:00
3ebf561e0d
remove tarball after unpacking
2017-07-28 14:25:47 -04:00
ffb778cf9b
make Install.py for lib/smd and lib/voronoi consistent
2017-07-28 14:03:29 -04:00
