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
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
f3850da9fe
clean up makefiles provide "serial" and "mpi" targets for atc and awpmd
2017-07-28 13:36:06 -04:00
e7d9aabca6
Merge branch 'kim-install' into install-and-docs-reviewed
2017-07-28 11:25:08 -04:00
9695aa6092
Merge branch 'master' into USER-DPD_kokkos_testing
2017-07-27 15:51:56 -06:00
c494ec35e2
correct symbolic links to shared Install.py file
2017-07-27 12:48:32 -04:00
acf6d54ec1
python3 port, yet untested
2017-07-27 09:25:39 -04:00
0427f6205e
fix typo
2017-07-27 09:25:02 -04:00
da7a5f55d3
Merge branch 'kim-install' into install-and-docs-reviewed
2017-07-26 19:32:55 -04:00
715c797df0
simplify Install.py for voronoi
2017-07-26 15:14:12 -04:00
fd6e11f821
convert copies of Install.py files to symlinks
2017-07-26 14:29:52 -04:00
f7a243a4d9
convert explicit copies back into symbolic links
2017-07-26 14:20:03 -04:00
f0d286358e
must not include system headers within 'extern "C"' blocks. breaks with MPICH
2017-07-26 14:02:02 -04:00
bc446bb8b0
Merge branch 'master' into USER-DPD_kokkos_testing
2017-07-25 12:12:30 -06:00
aa60ef6ed8
Cleaned up 3-body kernels, reverted some mistaken changes to vashishta
2017-07-23 00:08:55 -05:00
a71f5a0c20
Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward compatibility, could be slower than neigh no tpa 1 in many cases
2017-07-22 22:57:37 -05:00
