lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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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 | |||
7adc7f02e0ac | Stefan Paquay | Stopped working on gaussian bump. | 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 | |||
914848433a9e | Anders Hafreager | Using correct value for atom->nlocal | 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 | |||
67fced37c826 | Anders Hafreager | Setting molecule COM to 0 after moving atoms | 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 | |||
f0681f7e1278 | Axel Kohlmeyer | add support for USER-TALLY to pair styles hybrid and hybrid/overlay | Apr 20 2017 | |||
8d390100e0c2 | Axel Kohlmeyer | update .gitignore and Purge.list for recent changes | Apr 18 2017 | |||
dee353614420 | Axel Kohlmeyer | update VMD molfile plugin headers and move them to lib/molfile (where they… | Apr 18 2017 | |||
73c210b665e6 | Axel Kohlmeyer | Merge branch 'unstable' of https://github.com/ketankhare/lammps into small… | Apr 18 2017 | |||
4bad52f30c8e | Axel Kohlmeyer | fix typos | Apr 17 2017 | |||
481927ff16ed | Axel Kohlmeyer | correct 'thrid' instead of 'third' | Apr 17 2017 | |||
6c2dd7ebb17c | Axel Kohlmeyer | pass the name of the python interpreter compatible with the python package to… | Apr 14 2017 | |||
d3187b22c431 | Axel Kohlmeyer | restore lost change to PYTHON/Install.sh | Apr 14 2017 | |||
2f32fb7f8bda | Steve Plimpton | patch 13Apr17 | Apr 13 2017 | |||
e6f30ebc9c1a | Richard Berger | Merge remote-tracking branch 'origin/master' into python_refactoring | Apr 13 2017 | |||
961096f9df1e | Richard Berger | Prevent segfault if Python was never initialized | Apr 12 2017 | |||
3fa9f0a27bda | Richard Berger | Delete python_wrapper.h | Apr 12 2017 | |||
05d7bc556ff5 | Richard Berger | Initialize Python interpreter in PythonImpl constructor | Apr 12 2017 | |||
2d8bce78a646 | Richard Berger | Refactor PYTHON package and wrapper classes | Apr 12 2017 | |||
9a027a01daf8 | Richard Berger | Add Python 3 compatibility to PYTHON package | Apr 12 2017 | |||
4da8c1c4e2be | Steve Plimpton | patch 11Apr17 | Apr 11 2017 | |||
49dd9449b875 | Steve Plimpton | fix gcmc updates from Aidan, trimming of output for replica commands | Apr 11 2017 | |||
76fd9369720f | sjplimp/GitHub | Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword | Apr 11 2017 | |||
06cebb9fb4b8 | sjplimp/GitHub | Merge pull request #445 from Pakketeretet2/extract_for_bond | Apr 11 2017 | |||
ccc9367de70f | sjplimp/GitHub | Merge pull request #442 from akohlmey/small-updates-and-bugfixes | Apr 11 2017 | |||
4c4a3fe5d12a | sjplimp/GitHub | Merge pull request #439 from rbberger/python_mixed_use_support | Apr 11 2017 | |||
3d3d1061d330 | ketankhare/GitHub | README for updated header files from VMD 1.9.3 | Apr 11 2017 | |||
b9177fd6dccf | ketankhare/GitHub | Updated to 1.108 from 1.103 | Apr 11 2017 | |||
8051b12ffc8c | ketankhare/GitHub | Updated to 1.33 from 1.32 | Apr 11 2017 | |||
f19f5582209c | Stefan Paquay | Removed changed bond_harmonic from wrong position. | Apr 10 2017 | |||
1ad7d856feee | Stefan Paquay | Added forgotten #include string to bond_harmonic.cpp | Apr 10 2017 | |||
d6357420ae18 | Axel Kohlmeyer | propagate global package installation bugfix to explicit package scripts | Apr 7 2017 | |||
62b9fa22b8ef | Axel Kohlmeyer | when computing only rotational temperature, we must not subtract the default n… | Apr 7 2017 | |||
1725832b6c8a | Axel Kohlmeyer | address issue where uninstalling an empty package will erase all code in src | Apr 6 2017 | |||
874944f2ecf4 | Stefan Paquay | Made fix adapt support bond harmonic. | Apr 5 2017 | |||
e190eb15f541 | Axel Kohlmeyer/GitHub | remove debug printf | Apr 4 2017 | |||
b6bc33bac63b | Stefan Paquay | Merge branch 'user_manifold_fix' into user-manifold-fix-every-keyword | Apr 4 2017 | |||
03a6f5237f9a | Stefan Paquay | Made every keyword for user-manifold work as advertised. | Apr 4 2017 | |||
28e86917a05e | Stefan Paquay | Made fix adapt work with bond_harmonic. | Apr 4 2017 |
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