lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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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 | |||
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 | |||
6f1bbd3cece0 | Axel Kohlmeyer | protect fix ave/histo from segfaulting on non-existing computes, fixes or… | Apr 4 2017 | |||
ae56b9ad8915 | Steve Plimpton | patch 31Mar17 for stable release | Mar 30 2017 | |||
ac1aa9edea39 | Oliver Henrich | Updated README | Mar 29 2017 | |||
c733204a700c | Oliver Henrich | Updated lammps.book and install script | Mar 29 2017 | |||
1544b51dcbfa | Richard Berger | Support mixed Python use by honoring Python GIL | Mar 29 2017 | |||
4b9d0a956632 | Steve Plimpton | sync with SVN | Mar 28 2017 | |||
9f6e126a2f2e | sjplimp/GitHub | Merge pull request #437 from ohenrich/user-cgdna | Mar 28 2017 | |||
645f56cf7021 | sjplimp/GitHub | Merge pull request #436 from Pakketeretet2/better_incorrect_input_handling_nh | Mar 28 2017 | |||
80e5111dcabc | sjplimp/GitHub | Merge pull request #434 from akohlmey/imgflags-in-library | Mar 28 2017 | |||
1d8f0c762d2c | Axel Kohlmeyer | Merge branch 'master' into fixes-for-stable | Mar 28 2017 | |||
61f3ff1d2be2 | Steve Plimpton | Merge branch 'master' of github.com:lammps/lammps | Mar 28 2017 | |||
111d350a223f | Steve Plimpton | fix gcmc units change for chemical potential | Mar 28 2017 | |||
5c1f5462e792 | Oliver Henrich | Removed contribution line from header files | Mar 28 2017 | |||
604afebf6fef | Oliver Henrich | Update to oxDNA2 | Mar 28 2017 | |||
8afed61db1c8 | Oliver Henrich | Upgrade to oxDNA2 | Mar 28 2017 | |||
ee55a981032f | Stefan Paquay | Changed the check on initial and final temperature to <= 0 for both. | Mar 28 2017 | |||
28bdebd3c045 | Axel Kohlmeyer | avoid segfault when calling PPPM*::memory_usage() before grid communication is… | Mar 28 2017 | |||
443ea13effa4 | Axel Kohlmeyer | add image flag packing/unpacking to library/python interface | Mar 28 2017 | |||
5feeb79c13f2 | Axel Kohlmeyer | one more line of dead code removed | Mar 27 2017 | |||
da9096750e55 | Axel Kohlmeyer | update .gitignore for newly added files | Mar 27 2017 | |||
87ea9ba66162 | Axel Kohlmeyer | bugfix for library interface | Mar 27 2017 | |||
c041727e4fed | Axel Kohlmeyer | remove dead code and reduce trivial compiler warnings (clang++) | Mar 27 2017 | |||
3feffbe1de32 | Stefan Paquay | Removed diagnostics. | Mar 27 2017 | |||
04fd038d350b | Stefan Paquay | Fixed a bug with equal-style variables as manifold params. | Mar 27 2017 | |||
3dfe4505ddcb | Steve Plimpton | 24Mar17 patch sync with SVN | Mar 24 2017 | |||
394e9b42b06a | Steve Plimpton | new CHARMM pair styles with force swithing/shifting | Mar 24 2017 | |||
e6fcaefe95d3 | sjplimp/GitHub | Merge pull request #431 from v0i0/fix-airebo-morse | Mar 24 2017 | |||
f5a85d68add0 | sjplimp/GitHub | Merge pull request #429 from akohlmey/updates-for-stable | Mar 24 2017 | |||
277b93cb8956 | sjplimp/GitHub | Merge pull request #417 from tonnamb/add-pair-zhou | Mar 24 2017 | |||
8820315ff96a | Axel Kohlmeyer | Merge branch 'master' into updates-for-stable | Mar 23 2017 | |||
44841f689127 | Steve Plimpton | fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof | Mar 23 2017 | |||
47cade2bcff2 | Axel Kohlmeyer | re-arranged functions to make it easier to compare with non-threaded. port… | Mar 23 2017 | |||
a72efbea3699 | Axel Kohlmeyer | whitespace cleanup | Mar 23 2017 | |||
5c9892c083dd | Axel Kohlmeyer | apply airebo/m bugfix also to USER-OMP version | Mar 23 2017 | |||
9ecc5c8cf7aa | Axel Kohlmeyer | Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431 | Mar 23 2017 | |||
47cebb0d2339 | Markus Hoehnerbach | And getting it right... | Mar 23 2017 | |||
f127e428ccca | Markus Hoehnerbach | Fix airebo/morse | Mar 23 2017 | |||
568b67eee9cb | Axel Kohlmeyer | include citation for reference paper into pair style momb | Mar 23 2017 | |||
b88a7496808b | Axel Kohlmeyer | rename a couple more references to pair style zhou into momb | Mar 23 2017 | |||
343c9eda82d3 | Tonnam Balankura | change zhou to momb in src/USER-MISC/README | Mar 23 2017 |
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