lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
5345ad2da7bd | Axel Kohlmeyer | merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. | May 24 2017 | |||
bb890941ca40 | Axel Kohlmeyer | first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC | May 24 2017 | |||
2225fce94eee | Steve Plimpton | patch 19May17 | May 19 2017 | |||
b28ecd44c25d | Steve Plimpton | update docs before patch release | May 18 2017 | |||
9db9fc9de3f8 | sjplimp/GitHub | Merge pull request #491 from akohlmey/fix-bigint-thermo-in-variables-bug | May 18 2017 | |||
6ac9b7a1b070 | sjplimp/GitHub | Merge pull request #482 from akohlmey/add-pair-python | May 18 2017 | |||
34dbf6b225ac | Axel Kohlmeyer | do not compute properties twice | May 18 2017 | |||
26d71b66e413 | Axel Kohlmeyer | convert bigint values for bonds/angles/dihedrals/impropers to doubles when… | May 18 2017 | |||
65eacb6b9060 | Richard Berger | Fix compilation warnings in fix_python | May 18 2017 | |||
cb3344a33715 | sjplimp/GitHub | Merge pull request #489 from akohlmey/thread-safe-biasing | May 18 2017 | |||
5d38cbbce9c6 | sjplimp/GitHub | Merge pull request #487 from akohlmey/pair_edip_multi_element | May 18 2017 | |||
30babd81570f | sjplimp/GitHub | Merge pull request #485 from akohlmey/pair_settings_cut_bugfix | May 18 2017 | |||
aa09f45b7e1e | sjplimp/GitHub | Merge pull request #484 from akohlmey/add-gao-weber-styles | May 18 2017 | |||
4b61cf6f52f3 | sjplimp/GitHub | Merge pull request #483 from akohlmey/airebo-spline-bugfix-refactor | May 18 2017 | |||
683f3d9d2ac3 | sjplimp/GitHub | Merge pull request #481 from akohlmey/collected-small-changes | May 18 2017 | |||
ce18524251fe | sjplimp/GitHub | Merge pull request #480 from akohlmey/pair_morse_smooth_linear_bugfix | May 18 2017 | |||
4b1914aa1f29 | Axel Kohlmeyer | update citations for multi-element edip potential | May 18 2017 | |||
67962b15fc07 | Axel Kohlmeyer | a bunch refactoring changes in the python pair style and the examples | May 18 2017 | |||
43efe9e417ee | Axel Kohlmeyer | adding Pair::single() support to python pair style and examples | May 17 2017 | |||
278b9f7fba47 | Axel Kohlmeyer | move pair gw and gw/zbl to USER-MISC package | May 17 2017 | |||
45becfb235d7 | Axel Kohlmeyer | correct author attributions | May 17 2017 | |||
7caf6cf459d3 | Richard Berger | Change how a Python pair style is loaded | May 17 2017 | |||
d2810f9f8372 | Axel Kohlmeyer | port thread-safe temperature biasing from LAMMPS-ICMS | May 17 2017 | |||
7f9a331c7355 | Steve Plimpton | bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue | May 16 2017 | |||
35e92733e9da | Axel Kohlmeyer | import multi-element compatible pair style edip as edip/multi | May 16 2017 | |||
c11e87618bc8 | Axel Kohlmeyer | implement second bugfix suggestion from @CF17 on issue #59 | May 16 2017 | |||
ca87e571294f | Axel Kohlmeyer | improved version of AIREBO splines based on a suggestion by markus hoehnerbach | May 16 2017 | |||
d807ba1974d5 | Axel Kohlmeyer | whitespace cleanup | May 16 2017 | |||
51fc386e7224 | Axel Kohlmeyer | correct the inner loop range for resetting cutoffs when redefining a pair style | May 16 2017 | |||
a6f0d700f101 | Richard Berger | Merge branch 'add-pair-python' of github.com:akohlmey/lammps into add-pair… | 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 | |||
d9d4ef17c806 | Axel Kohlmeyer | add gao-weber potentials (regular and with ZBL core) with SiC potential files | May 15 2017 | |||
0a40a7af7bef | Axel Kohlmeyer | whitespace cleanup | May 15 2017 | |||
eb6f6a77e5cc | Axel Kohlmeyer | dead code removal | May 15 2017 | |||
fb7164a8110b | Axel Kohlmeyer | replace pow(x,-0.5) with 1.0/sqrt(x) | May 15 2017 | |||
64cf52d3b557 | Axel Kohlmeyer | address spline out-of-bounds bug reported in issue #59 and refactor high-level… | May 15 2017 | |||
d662f5d42969 | Axel Kohlmeyer | whitspace cleanup and gitignore update | May 15 2017 | |||
6e113c1eaf59 | Axel Kohlmeyer | basic feature complete version of lj melt example with python interaction… | May 15 2017 | |||
34cc3946b8d9 | Axel Kohlmeyer | first few pieces of pair style python | May 15 2017 | |||
6aa0250bc58f | Axel Kohlmeyer | corrections to pair style morse/smooth/linear contributed by David R. Heine | May 13 2017 | |||
c4d0f0709331 | Richard Berger | Allow fix python to only execute every N steps | 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 | |||
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 | |||
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 | |||
3f4aee1046ab | Axel Kohlmeyer | implement overlooked changes from 4may2017 patch | 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 | |||
08ec55743e47 | Steve Plimpton | neighbor list bugfix to prevent cycle in copy lists | May 9 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 | |||
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 | |||
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 | |||
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 | |||
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 | |||
3e60f79f1d62 | Axel Kohlmeyer | remove cg/cmm style name aliases | 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 | |||
ddc1e4e86ea7 | Axel Kohlmeyer | detect and refuse to run pair style srp together with fix rigid | Apr 25 2017 | |||
2e1f8b4aefb7 | Axel Kohlmeyer | make Python::init() method public and remove the now redundant Python::request… | Apr 25 2017 | |||
958f05a6f384 | Giacomo Fiorin | Allow requesting Python interpreter without having to define a function just… | Apr 25 2017 | |||
0ac22e034c2a | Axel Kohlmeyer | turn errors from manybody potentials for */tally computes into warnings | Apr 23 2017 | |||
197ce4580b29 | Axel Kohlmeyer | avoid division by zero also for ewald/disp | Apr 21 2017 | |||
8f1451183198 | Axel Kohlmeyer | avoid division by zero by initializing unset (=automatic) g_ewald parameters to… | Apr 21 2017 | |||
4e411364ffa4 | Axel Kohlmeyer | add support to pair_modify to selectively disable compute/tally callbacks in… | Apr 21 2017 |
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