lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
10b4411d5b8f | Steve Plimpton | Merge branch 'integration' of github.com:akohlmey/lammps into integration | Sep 14 2016 | |||
c744b23c4c04 | Steve Plimpton | doc updates | Sep 14 2016 | |||
a69e059be324 | sjplimp/GitHub | Merge pull request #27 from akohlmey/small-bugfixes | Sep 14 2016 | |||
dbc548dd8810 | sjplimp/GitHub | Merge pull request #26 from rbberger/is_available_feature | Sep 14 2016 | |||
25e518a4f40b | Steve Plimpton | added options to compute bond/local | Sep 14 2016 | |||
ed52f9ea5e39 | Steve Plimpton | pair vashishta/table | Sep 13 2016 | |||
80c5b01bfcd6 | Axel Kohlmeyer | flag 'allocated' must be initialized in constructor | Sep 13 2016 | |||
51e4a568c9b1 | Axel Kohlmeyer | Merge branch 'small-bugfixes' of github.com:akohlmey/lammps into small-bugfixes | Sep 13 2016 | |||
a8081d450728 | Steve Plimpton | fix qeq Kokkos bug fix by Stan | Sep 13 2016 | |||
37833b537b9b | Axel Kohlmeyer | restore c++ marker in header comment | Sep 9 2016 | |||
5fcbfa824820 | Axel Kohlmeyer | simplify phonon code some more | Sep 9 2016 | |||
c437195928a0 | Axel Kohlmeyer | simplify code | Sep 9 2016 | |||
8b1ef1c686cb | Axel Kohlmeyer | import updated pair lj/sf/dipole/sf files from sam genheden | Sep 9 2016 | |||
c3e8cb2f30c5 | Axel Kohlmeyer | fix typo in comments | Sep 9 2016 | |||
365707704cf8 | Axel Kohlmeyer | update error message to be consistent with other styles | Sep 9 2016 | |||
16323ba391ea | Axel Kohlmeyer | require an atom map for compute voronoi/atom occupation | Sep 9 2016 | |||
4b22443b25d2 | Richard Berger | Add feature category to is_available function | Sep 9 2016 | |||
5c927ca8398e | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation | Sep 8 2016 | |||
4bb42be3cc09 | Axel Kohlmeyer | implement vashishta/table/omp in USER-OMP | Sep 8 2016 | |||
2524c5b52654 | Steve Plimpton | Merge branch 'small-bugfixes' of https://github.com/akohlmey/lammps into small | Sep 8 2016 | |||
fe581e8ced13 | Axel Kohlmeyer | Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation | Sep 8 2016 | |||
b866e0663b9f | sjplimp/GitHub | Merge pull request #24 from rbberger/info_command_styles | Sep 8 2016 | |||
5d0da95a0b6d | sjplimp/GitHub | Merge pull request #23 from akohlmey/doc-corrections-and-updates | Sep 8 2016 | |||
07e55ef61e7d | sjplimp/GitHub | Merge pull request #22 from akohlmey/colvars-update | Sep 8 2016 | |||
236ebf7fabbb | Steve Plimpton | Kokkos lib update | Sep 8 2016 | |||
a6df1e53b43f | Axel Kohlmeyer | ignore all variants of the vashishta pair styles in src/ | Sep 8 2016 | |||
9b2d5ff3e72d | Axel Kohlmeyer | remove executable permissions on non-executables and non-scripts | Sep 8 2016 | |||
c33e1049d8dd | Axel Kohlmeyer | delete duplicate fclose() in fix ttm/mod constructor | Sep 8 2016 | |||
2dcfb51d1807 | Richard Berger | Change info command styles syntax | Sep 8 2016 | |||
ba2b523bf4b7 | Richard Berger | Use factory for region style creation | Sep 8 2016 | |||
fd2b88642278 | Richard Berger | Use factory for dump style creation | Sep 8 2016 | |||
9952d8a210fc | Richard Berger | Use factory for minimize style creation | Sep 8 2016 | |||
85c132943ed5 | Richard Berger | Use factory for integrate style creation | Sep 8 2016 | |||
55260ad53e5b | Richard Berger | Add missing delete in destructor | Sep 8 2016 | |||
a1e5fc0fca8f | Richard Berger | Use factory for AtomVec style creation | Sep 8 2016 | |||
88e10b401d5e | Richard Berger | Cleanup force.h after refactoring | Sep 8 2016 | |||
1d03913aa307 | Richard Berger | Use factory for kspace style creation | Sep 8 2016 | |||
0745a9f33f41 | Richard Berger | Use factory for improper style creation | Sep 8 2016 | |||
906c50223af6 | Richard Berger | Use factory for dihedral style creation | Sep 8 2016 | |||
35bdeb63e266 | Richard Berger | Use factory for angle style creation | Sep 8 2016 | |||
69c58ef0d5df | Richard Berger | Use factory for bond style creation | Sep 8 2016 | |||
95ee6440add0 | Richard Berger | Use pair_map to list pair styles | Sep 8 2016 | |||
00b08bb5e1fe | Richard Berger | Use compute_map and fix_map to list compute and fix styles | Sep 8 2016 | |||
e483cb9ef977 | Richard Berger | Use command_map to list command styles | Sep 8 2016 | |||
06e3a11c2dd5 | Richard Berger | Add styles output to info command | Sep 8 2016 | |||
7e8440cbab58 | Steve Plimpton | undo changes to vashishita/omp | Sep 7 2016 | |||
43b05a60c70e | Steve Plimpton | created vashishta/table variant | Sep 7 2016 | |||
44ce6fac4b91 | Axel Kohlmeyer | replace backquote with regular quote and `` + '' with double quote. | Sep 7 2016 | |||
3b476d914f5e | Axel Kohlmeyer | update colvars to version 2016-08-10 | Sep 7 2016 | |||
f56c41eec047 | Axel Kohlmeyer | update with correct error description. sync with manual. | Sep 7 2016 | |||
91381525638c | Axel Kohlmeyer | Merge branch 'integration' into small-bugfixes | Sep 7 2016 | |||
0252347d43c5 | Steve Plimpton | sync with 7Sep16 patch | Sep 7 2016 | |||
4314299be910 | Axel Kohlmeyer | harden fix shear/history against use-after-delete and from incorrect use of… | Sep 6 2016 | |||
3bb3c1a45c81 | Steve Plimpton | add pppm/kk and fix reax/c issues | Sep 6 2016 | |||
b12ad2cecf64 | Axel Kohlmeyer | Merge branch 'integration' into vashishta-tabulation | Sep 1 2016 | |||
639ab0fd3e37 | Steve Plimpton | Merge branch 'core/cpp_exceptions' of https://github.com/rbberger/lammps into… | Sep 1 2016 | |||
7c01ef57eeb0 | Steve Plimpton | sync with SVN | Aug 31 2016 | |||
0316bb579be8 | sjplimp/GitHub | Merge pull request #3 from akohlmey/fix-flow-gauss | Aug 31 2016 | |||
4051aedf2c78 | Steve Plimpton | Merge branch 'small' into integration | Aug 31 2016 | |||
ec8b9e21dbb4 | Steve Plimpton | sync with SVN | Aug 31 2016 | |||
a2ea263652c6 | Axel Kohlmeyer | remove vector/array class members shadowing the base class | Aug 30 2016 | |||
021ade199a31 | Axel Kohlmeyer | null-ing of pointers and a couple select integers for fix ave/chunk | Aug 30 2016 | |||
b7749ab21285 | Axel Kohlmeyer | individual computes do not need to set vector/array to NULL. reordering fixes… | Aug 30 2016 | |||
554ac7dd12b6 | Efrem Braun/Axel Kohlmeyer | Use MPI_Allreduce values instead of each processor's values | Aug 30 2016 | |||
ef86d1172963 | Axel Kohlmeyer | Merge branch 'integration' into small-bugfixes | Aug 30 2016 | |||
1c1c9c310146 | Axel Kohlmeyer | use correct order when initializing arrays | Aug 29 2016 | |||
48ba812f0ada | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in computes/fixes in MC package | Aug 29 2016 | |||
f9a21ae65496 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in computes/fixes in MANYBODY package | Aug 29 2016 | |||
d6b9d0b9b6cd | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
36e085e393eb | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
425142ba2e73 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
07eb1d443b27 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
265cc14125e4 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
fd05a1325ee1 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
b5a562788bfa | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
2c7241bfe282 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
ee2f6ded2990 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
db077ef186c2 | Anders Hafreager/Axel Kohlmeyer | Fixed initialization of arrays in fixes | Aug 29 2016 | |||
fc5db8a737be | Axel Kohlmeyer | fix off-by one bug when looking for bonds. | Aug 28 2016 | |||
f8d6b979ec1a | Axel Kohlmeyer | Merge branch 'integration' into small-bugfixes | Aug 28 2016 | |||
4e03df2d197b | Axel Kohlmeyer | Merge branch 'integration' into fix-flow-gauss | Aug 28 2016 | |||
e1045851c035 | Axel Kohlmeyer | incorporate bugfix and cleanup from lammps-icms and upstream | Aug 28 2016 | |||
490b3402a786 | Axel Kohlmeyer | optimize twobody term by passing a const reference instead of a pointer | Aug 28 2016 | |||
ebce76c7f063 | Axel Kohlmeyer | updated and slightly refactored tabulation for vashishta pair style | Aug 28 2016 | |||
bf59c976f853 | Anders Hafreager/Axel Kohlmeyer | Added curly brackets and spaces for better code readability | Aug 28 2016 | |||
06cc38e16cfd | Anders Hafreager/Axel Kohlmeyer | Fixed so tabulated pair_vashishta uses same pair_modify command style as other… | Aug 28 2016 | |||
10ec14f0fddf | Anders Hafreager/Axel Kohlmeyer | Remembering to clean up memory with new arrays in vashishta. | Aug 28 2016 | |||
82d9f5f5e635 | Anders Hafreager/Axel Kohlmeyer | Added 3-body neighbor list building for faster short range 3 body forces. | Aug 28 2016 | |||
944ebdcf44e9 | Anders Hafreager/Axel Kohlmeyer | Added tabulated version of vashishta potential | Aug 28 2016 | |||
0192d2e35969 | sjplimp/GitHub | Merge pull request #5 from akohlmey/initialize-pointers | Aug 28 2016 | |||
3a1397dc7c36 | Steve Plimpton | sync with SVN | Aug 28 2016 | |||
ef69bf8695f3 | sjplimp/GitHub | Merge pull request #11 from akohlmey/python3-for-make-py | Aug 28 2016 | |||
6a4633af0a1e | sjplimp/GitHub | Merge pull request #12 from akohlmey/shell-script-paranoia | Aug 28 2016 | |||
c80dad002883 | Steve Plimpton | new fix flow/gauss command | Aug 28 2016 | |||
c570bf26e0d8 | Axel Kohlmeyer | enforce C or POSIX locale in all shell scripts and turn of enforced global grep… | Aug 27 2016 | |||
742c853775bb | Axel Kohlmeyer | need to ignore src/Make.py.last as well | Aug 26 2016 | |||
9932b7322702 | Axel Kohlmeyer | Merge branch 'integration' into python3-for-make-py | Aug 26 2016 | |||
90272f6c711d | Axel Kohlmeyer | some more tweaks needed to improve python2/3 compatibility | Aug 26 2016 | |||
8dd42789f8b9 | Axel Kohlmeyer | correct for futurize not being able to fully convert functionality of the… | Aug 26 2016 | |||
9be235d87258 | Axel Kohlmeyer | improved .gitignore files to show only changes in relevant folders and files | Aug 26 2016 |
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