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
...
- 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
...
- 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
3d1d0c58c7
Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu.
...
There is a unresolved bug for neigh no with tpa > 1 with BaseThree, enforce tpa = 1 for neigh no in BaseThree for now.
2017-07-21 12:08:04 -05:00
1b704bab18
Merge branch 'colvars-safer-makefiles' of https://github.com/giacomofiorin/lammps into colvars-quickfix
2017-07-20 15:59:23 -04:00
c98f6140e7
Change order of targets in Makefiles for Colvars
2017-07-20 15:49:31 -04:00
5031f5b807
Comment out use by Colvars of Makefile.lammps from other packages
2017-07-20 15:48:10 -04:00
9d0d90c038
README clarification from giacomo
2017-07-20 15:25:27 -04:00
66154e8a8b
avoid makefile failure, if LAMMPS has not been configured yet
2017-07-20 15:05:58 -04:00
84065dde21
Refactor lib/kim/Install.py; works with phtyon 3 2.7
2017-07-20 12:02:50 -05:00
ef9fb944c7
Detect number of processors for make
2017-07-20 10:53:08 -04:00
187a80be77
Add forgotten decode() in Install.py
2017-07-19 22:21:49 -04:00
355aad9691
restore python3 support. this now can run with python 2.7.13 and 3.5.3.
2017-07-19 17:19:44 -04:00
ee6cac826e
Update Colvars to version 2017-07-15 and support automated builds for it
2017-07-19 14:24:07 -04:00
f181a0bfab
Update lib/kim/Install.py for phthon 2.7 conversion
2017-07-19 12:54:33 -05:00
81f342aafa
fix variable name bug and synchronize with other ported Install.py files
2017-07-18 18:06:18 -04:00
7ccb0d37cd
port USER-SMD folder. make voronoi consistent with it
2017-07-18 17:37:48 -04:00
03cd4c5255
ported lib/voronoi/Install.py to python 3.x and tested with 2.7
2017-07-18 17:16:10 -04:00
d7355801df
Make KIM Install.py Python 3 compatible
2017-07-15 12:03:04 -05:00
296e572e69
better Install.py script for KIM from Ryan Elliott
2017-07-14 16:25:16 -06:00
cdac5f496c
Built 3-body short neighbor list for the 3-body kernels using per-pair cutoffs for vashishta gpu style
2017-07-11 00:13:56 -05:00
8c9db3ea00
Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu styles
2017-07-10 23:50:21 -05:00
e30c5fc956
Fixed shebang and renamed to lib/kim/Install.py
2017-07-10 21:05:29 -05:00
c29e8fba9b
Updated lib/kim/README file to go along with new install.py
2017-07-10 17:00:30 -05:00
8d592f4b9e
Finalized code for lib/kim/install.py
2017-07-10 16:43:23 -05:00
ea2b01e83b
Refactored 3-body gpu styles to remove code duplication
2017-07-08 20:17:31 -05:00
34fe2273f6
Added short neighbor list implementation for tersoff/zbl/gpu and tersoff/mod/gpu
2017-07-08 14:59:48 -05:00
77c60189b8
Minor cleanups for tersoff/gpu
2017-07-08 14:43:53 -05:00
1c6533e53d
Working on short neighbor list for tersoff/gpu
2017-07-08 14:15:26 -05:00
