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Commit | Author | Details | Committed | ||||
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0208fe9996be | Axel Kohlmeyer | update example outputs | May 18 2017 | ||||
24654ad28f37 | Axel Kohlmeyer | small formatting corrections to pair python style | May 18 2017 | ||||
8d46aa605606 | Axel Kohlmeyer | add readme file to discuss various python pair style usage examples | May 18 2017 | ||||
09f3b687f7d7 | Axel Kohlmeyer | new long-rance example with using hybrid/overlay and table only for lj part | May 18 2017 | ||||
436d3fd76188 | Axel Kohlmeyer | make hybrid example use half the atoms with python, half with lj/cut | May 18 2017 | ||||
9833f38499a0 | Axel Kohlmeyer | change coulomb example to use cutoff coulomb | May 18 2017 | ||||
9725708b90b9 | Axel Kohlmeyer | update pair style python docs | May 18 2017 | ||||
67962b15fc07 | Axel Kohlmeyer | a bunch refactoring changes in the python pair style and the examples | May 18 2017 | ||||
1d48f287f00a | Axel Kohlmeyer | add partial documentation for pair style python | May 18 2017 | ||||
43efe9e417ee | Axel Kohlmeyer | adding Pair::single() support to python pair style and examples | May 17 2017 | ||||
45becfb235d7 | Axel Kohlmeyer | correct author attributions | May 17 2017 | ||||
a34c935e207b | Axel Kohlmeyer | update log files in python pair style example | May 17 2017 | ||||
13e16dc3f14a | Axel Kohlmeyer | update log files for pair style python examples | May 17 2017 | ||||
96f0a82aa5ad | Axel Kohlmeyer | simplify class names in pair style python examples. add SPC/E water example | May 17 2017 | ||||
7caf6cf459d3 | Richard Berger | Change how a Python pair style is loaded | May 17 2017 | ||||
a6f0d700f101 | Richard Berger | Merge branch 'add-pair-python' of github.com:akohlmey/lammps into add-pair… | May 16 2017 | ||||
14f3deed6b83 | Richard Berger | Minor coefficient lookup improvement | May 16 2017 | ||||
d66a696a845b | Axel Kohlmeyer | avoid preprocessor warnings, by placing Python.h include file on the top, as… | May 16 2017 | ||||
69ccbd156252 | Richard Berger | Extract common wrappers to Python compatibility header | May 15 2017 | ||||
93cc6f4a5def | Richard Berger | Use in syntax for key lookup for Python 3 compatibility | May 15 2017 | ||||
6a1f7e61f2af | Axel Kohlmeyer | provide reference output for python pair style inputs | May 15 2017 | ||||
d662f5d42969 | Axel Kohlmeyer | whitspace cleanup and gitignore update | May 15 2017 | ||||
df55a90ef666 | Axel Kohlmeyer | some example input file tweaks | May 15 2017 | ||||
6e113c1eaf59 | Axel Kohlmeyer | basic feature complete version of lj melt example with python interaction… | May 15 2017 | ||||
f484ab6dfb9c | Axel Kohlmeyer | completed lj parameter set and compute functions for melt example | May 15 2017 | ||||
86283c6309ad | Axel Kohlmeyer | make melt input consistent with melt example again | May 15 2017 | ||||
34cc3946b8d9 | Axel Kohlmeyer | first few pieces of pair style python | May 15 2017 | ||||
06c151421c4f | sjplimp/GitHub | Merge pull request #478 from akohlmey/add-python-source-cmd | May 12 2017 | ||||
0008b6fc2d18 | sjplimp/GitHub | Merge pull request #477 from lammps/renamings | May 12 2017 | ||||
b6a70ec6fd74 | Richard Berger | fixup docs after last change | May 12 2017 | ||||
c4d0f0709331 | Richard Berger | Allow fix python to only execute every N steps | May 12 2017 | ||||
93f603306126 | Richard Berger | Add documentation about fix python | May 12 2017 | ||||
110bb79b14cc | Richard Berger | Implement fix python mentioned in issue #454 | May 12 2017 | ||||
d84f8898b7b0 | Axel Kohlmeyer | implement functions to execute arbitrary python code from strings or files and… | May 12 2017 | ||||
27a6371f9b52 | Axel Kohlmeyer | implement a `python source` command as suggested in issue #454 | May 12 2017 | ||||
7c3b8e014c7b | Steve Plimpton | rename some USER/misc dirs | May 11 2017 | ||||
a069d21621b0 | sjplimp/GitHub | Merge pull request #476 from akohlmey/dump_custom_bugfix | May 11 2017 | ||||
d7f54464c628 | sjplimp/GitHub | Merge pull request #474 from rbberger/dump_vtk_fixes | May 11 2017 | ||||
998eb44e836f | sjplimp/GitHub | Merge pull request #473 from akohlmey/compress-for-reaxc-fixes | May 11 2017 | ||||
96d1de857539 | sjplimp/GitHub | Merge pull request #471 from akohlmey/fix-4may2017-issues | May 11 2017 | ||||
deff6ffaac3b | sjplimp/GitHub | Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent | May 11 2017 | ||||
328ef873d838 | Axel Kohlmeyer | fix mixed memory alloc bug in dump custom. this closes #475 | May 11 2017 | ||||
4ecf876a6453 | Richard Berger | Added two examples of using the VTK dump style | May 11 2017 | ||||
c4ac5773cb0a | Richard Berger | Fix segmentation fault in dump vtk | May 11 2017 | ||||
cac1bf83ef42 | Richard Berger | Work around VTK 7 API change | May 11 2017 | ||||
abeb1e096ab6 | Axel Kohlmeyer | add support for gzip compressed output to fix reax/bonds, reax/c/bonds and… | May 10 2017 | ||||
9f7ce39f9fcb | Axel Kohlmeyer | correct some more omitted updates | May 10 2017 | ||||
29ae8d4ca3b9 | Axel Kohlmeyer | correct broken links and references in documentation | May 9 2017 | ||||
3f4aee1046ab | Axel Kohlmeyer | implement overlooked changes from 4may2017 patch | May 9 2017 | ||||
d0da0639f02b | Axel Kohlmeyer | add a couple of simple example single/multi-elment inputs for meam/spline pair… | May 9 2017 | ||||
390ceb1475a7 | Axel Kohlmeyer | whitespace cleanup | May 9 2017 | ||||
6c5edf6c709e | Axel Kohlmeyer | performance improvement through avoiding function call and dereference overhead | May 9 2017 | ||||
9cd994f57c70 | Axel Kohlmeyer | fix issues with potential file parser | May 9 2017 | ||||
a6e2d5b5f7fb | sjplimp/GitHub | Merge pull request #470 from lammps/integration | May 9 2017 | ||||
08ec55743e47 | Steve Plimpton | neighbor list bugfix to prevent cycle in copy lists | May 9 2017 | ||||
c4f90b384167 | sjplimp/GitHub | Merge pull request #449 from rbberger/python_refactoring | May 8 2017 | ||||
f8af7edf927b | Richard Berger | Merge remote-tracking branch 'upstream/master' into python_refactoring | May 6 2017 | ||||
a73402ad9311 | Steve Plimpton | update src/Purge.list with renamed reaxc src files | May 4 2017 | ||||
d7dbff0f5441 | Steve Plimpton | jive Kokkos/reaxc file names with new user-reaxc file names | May 4 2017 | ||||
42531389df27 | DallasTrinkle | Cleanup of style (removing all tabs, shortened long lines). | May 4 2017 | ||||
f7230006fef4 | DallasTrinkle | OpenMP version added. | May 4 2017 | ||||
754b40cb3100 | DallasTrinkle | Removed unused functions. | May 4 2017 | ||||
ffdc8b556d00 | DallasTrinkle | Cleanup. | May 4 2017 | ||||
5accce976a13 | DallasTrinkle | Cleanup. | May 4 2017 | ||||
349c1443a1c0 | DallasTrinkle | Cleanup. | May 4 2017 | ||||
2f71245d8277 | DallasTrinkle | Removed extra "helper" functions. | May 4 2017 | ||||
51c6d502687b | Steve Plimpton | patch 4May17 | May 4 2017 | ||||
6499cfcf52ae | sjplimp/GitHub | Merge pull request #458 from stanmoore1/kokkos_sync_bugfix | May 4 2017 | ||||
f08e2069917d | sjplimp/GitHub | Merge pull request #457 from stanmoore1/kokkos_ubuf | May 4 2017 | ||||
fbddfe2729a2 | sjplimp/GitHub | Merge pull request #455 from stanmoore1/kokkos_update | May 4 2017 | ||||
dcc5472cba99 | sjplimp/GitHub | Merge pull request #452 from akohlmey/small-fixes-and-updates | May 4 2017 | ||||
addd87c0f7a4 | Steve Plimpton | new Section package and start doc pages and build scripts | May 4 2017 | ||||
480727815a89 | DallasTrinkle | Starting to refactor in preparation to contruct OMP version. | May 4 2017 | ||||
45187a0fc77e | DallasTrinkle | Fix system header #include style. | May 4 2017 | ||||
7409c6d78132 | DallasTrinkle | Cleaned up atom->x and atom->f deferences. | May 3 2017 | ||||
11cb0212b7fa | DallasTrinkle | Cleanup: two space indent + no trailing spaces on lines. | May 3 2017 | ||||
7f49ee8fd747 | Axel Kohlmeyer | print warning about minimization energy with fix box/relax | May 3 2017 | ||||
f5cf1f1314b0 | sjplimp/GitHub | Merge pull request #464 from akohlmey/rename-cg-cmm-to-cgsdk | May 3 2017 | ||||
50c7234f2690 | DallasTrinkle | Fix to communication for mpi. Tested, and now working correctly with MPI. | May 2 2017 | ||||
f58fc9488f89 | DallasTrinkle | Fixed neighbor list building that caused error in parallel runs with… | May 2 2017 | ||||
408cc198854c | DallasTrinkle | Fix for seg fault. | May 2 2017 | ||||
c76d27373ecd | DallasTrinkle | Another fix for seg fault in parallel allocation. | May 2 2017 | ||||
fb08dc09f3b3 | DallasTrinkle | Small error in elements allocation causing seg. fault for parallel runs; fixed. | May 1 2017 | ||||
8bddf105bf7a | DallasTrinkle | Updated version of equations, documentation. | Apr 29 2017 | ||||
31446e35b9b4 | DallasTrinkle | Cleanup on equations; JPG to be constructed. | Apr 28 2017 | ||||
9bdc43bb66ee | DallasTrinkle | Updates to pair/meam/spline documentation. | Apr 28 2017 | ||||
a0b61d17b56a | DallasTrinkle | Updates to documentation: equation. | Apr 28 2017 | ||||
8cc844136709 | DallasTrinkle | Cleanup on pair_meam_spline.cpp | Apr 28 2017 | ||||
7d9670bc6c48 | DallasTrinkle | Addition of potential, code modifications to incorporate multicomponent spline… | Apr 28 2017 | ||||
b8cb80b219b8 | Axel Kohlmeyer | rename files in GPU library from cg_cmm to lj_sdk | Apr 27 2017 | ||||
cd435c0c58fe | Axel Kohlmeyer | change references from cg_cmm to lj_sdk and from cmm to sdk | Apr 27 2017 | ||||
548c589f82d3 | Axel Kohlmeyer | update the README for USER-CGSDK | Apr 27 2017 | ||||
5c7a63198832 | Axel Kohlmeyer | rename USER-CG-CMM folder to USER-CGSDK | Apr 27 2017 | ||||
af748745162c | Axel Kohlmeyer | rename references to USER-CG-CMM to USER-CGSDK | Apr 27 2017 | ||||
949d61e01eda | Axel Kohlmeyer | rename examples folder for USER-CGSDK package | Apr 27 2017 | ||||
3e60f79f1d62 | Axel Kohlmeyer | remove cg/cmm style name aliases | Apr 26 2017 | ||||
8f9cb3590a32 | Axel Kohlmeyer | correct units for some improper force constants in docs | Apr 26 2017 | ||||
0565b1df5f02 | Stan Moore | Fixing auto_sync logic bug in modify_kokkos | Apr 26 2017 | ||||
d73d70fa1fdd | Stan Moore | Adding ubuf union to Kokkos atom_vec styles | Apr 26 2017 | ||||
cc6104aeaf32 | Stan Moore | Merge branch 'master' into kokkos_update | Apr 25 2017 |
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