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Commit | Author | Details | Committed | ||||
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5b1e582f0377 | Axel Kohlmeyer | prevent segfault when defining pair_style comb3 without arguments | May 26 2017 | ||||
f1ec6dc41aa4 | Axel Kohlmeyer | dead code removal and reformatting | May 26 2017 | ||||
c3f6e27bfe2e | Axel Kohlmeyer | augment documentation for newly added multi-threaded reax/c styles | May 25 2017 | ||||
0a2fe705114c | Axel Kohlmeyer | remove redundant code from fix qeq/reax and qeq/reax/omp | May 25 2017 | ||||
53e7fee5b778 | Axel Kohlmeyer | Merge branch 'doc-fixes' of github.com:akohlmey/lammps into doc-fixes | May 25 2017 | ||||
5291f2ed6e8d | Axel Kohlmeyer | fix bug in fix shear/history reported by kevin hanley. see #500 | May 25 2017 | ||||
99a68e487f07 | Axel Kohlmeyer | fix suffix style handling bug for adding fixes and computes | May 25 2017 | ||||
271431ab1834 | Axel Kohlmeyer | clean up code so it can be compiled with and without OpenMP enabled regardless… | May 24 2017 | ||||
88d4150d2bf8 | Axel Kohlmeyer | remove trailing whitespace | May 24 2017 | ||||
0e3cfbc007c8 | Axel Kohlmeyer | remove trailing whitespace | May 24 2017 | ||||
5345ad2da7bd | Axel Kohlmeyer | merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. | May 24 2017 | ||||
ead05f81c09c | Axel Kohlmeyer | Merge branch 'pair_morse_soft-doc-fix' of https://github. | May 24 2017 | ||||
4f9e7cbd161f | Stefan Paquay | Cleaned up docs for pair_mores, a missing :pre ruined formatting. | May 24 2017 | ||||
bb890941ca40 | Axel Kohlmeyer | first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC | May 24 2017 | ||||
4002dce63984 | Axel Kohlmeyer | restore explicit NAN constants in output | May 23 2017 | ||||
c801cdd81fe0 | Axel Kohlmeyer | some more formatting cleanup in fix neb | May 23 2017 | ||||
9008a3119009 | Axel Kohlmeyer | more formatting cleanup | May 23 2017 | ||||
bdfb7c69ea3f | Richard Berger | Remove unused code detected by coverity CID 177700 | May 22 2017 | ||||
084626e60b43 | Richard Berger | Fixes coverity issue CID 179426 | May 22 2017 | ||||
a7d790a82778 | Richard Berger | Fixes coverity issue CID 179439 | May 22 2017 | ||||
8a630ff4ec8a | Richard Berger | Fixes coverity issue CID 179440 | May 22 2017 | ||||
617ca4e0c89b | Richard Berger | Fixes coverity issue CID 179436 | May 22 2017 | ||||
62601678cdde | Axel Kohlmeyer | when growing arrays with reallocate, always check against atom->nmax and not… | May 22 2017 | ||||
081910adbc41 | Axel Kohlmeyer | do not try to free null communicators | May 22 2017 | ||||
f73fd0625d53 | Axel Kohlmeyer | rename nall class member to numall to avoid confusion with the common… | May 22 2017 | ||||
06a4f47a4c37 | Richard Berger | Merge remote-tracking branch 'upstream/master' into small_updates | May 22 2017 | ||||
7185db98b4c7 | Axel Kohlmeyer | NEBLongRange was incorrectly set to false by default. revert to true. | May 22 2017 | ||||
4780d72809c0 | Axel Kohlmeyer | use '&&' and '||' instead of 'and' and 'or' operators for consistency | May 22 2017 | ||||
3fd91a239ff0 | Axel Kohlmeyer | avoid use '&&' and '||' instead of 'and' and 'or' for consistency | May 22 2017 | ||||
8bc829c7f19e | Axel Kohlmeyer | change example inputs to be backward compatible | May 22 2017 | ||||
97d3c843c44a | Axel Kohlmeyer | small documentation fixes to fix typos and formatting issues | May 21 2017 | ||||
546aed7ccde8 | Axel Kohlmeyer | plug some memory leaks | May 19 2017 | ||||
6ef79d371541 | Axel Kohlmeyer | silence several compiler warnings | May 19 2017 | ||||
c2bf3269acf4 | Axel Kohlmeyer | formatting cleanup. combine 8 MPI_Allreduce() calls into 1 | May 19 2017 | ||||
aca16745e4cc | Axel Kohlmeyer | restore spelling fix and semantic fix from upstream | May 19 2017 | ||||
a5110d81ea61 | Axel Kohlmeyer | correct a bunch of documentation formatting issues for updated neb and fix neb… | May 19 2017 | ||||
2225fce94eee | Steve Plimpton | patch 19May17 | May 19 2017 | ||||
9593e05c9ec5 | Richard Berger | Force PDF documentation build to fail on first error | May 19 2017 | ||||
941b7373192a | sjplimp/GitHub | Merge pull request #493 from akohlmey/doc-and-example-fixes | May 19 2017 | ||||
654e09e999b8 | Axel Kohlmeyer | correct input examples affected by the Pair::settings() bugfix | May 19 2017 | ||||
8751850ecaa8 | Axel Kohlmeyer | a few formatting fixes for pair style python | May 19 2017 | ||||
0f8834891790 | sjplimp/GitHub | Merge pull request #492 from lammps/pre-patch | May 18 2017 | ||||
d4ee03c778df | Emile Maras | changed doc links | May 18 2017 | ||||
069f3e746b46 | Emile Maras | small formating changes | May 18 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 | ||||
95dae9737b74 | sjplimp/GitHub | Merge pull request #488 from lammps/neigh_occasional_bugfix | May 18 2017 | ||||
8daba0115142 | Emile Maras | some small formating change but does not work anymore | May 18 2017 | ||||
640edbc1d40e | Emile Maras | added several features to the NEB | May 18 2017 | ||||
4b1914aa1f29 | Axel Kohlmeyer | update citations for multi-element edip potential | May 18 2017 | ||||
bd11479a1688 | Axel Kohlmeyer | lock the sphinx command to version 1.5.6, since version 1.6.x seems to break… | May 18 2017 | ||||
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 | ||||
278b9f7fba47 | Axel Kohlmeyer | move pair gw and gw/zbl to USER-MISC package | May 17 2017 | ||||
085f3afdfb08 | Axel Kohlmeyer | fix typo in docs | 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 | ||||
8936b99e9f89 | Axel Kohlmeyer | add contributed SiC.edip potential file | May 17 2017 | ||||
d2810f9f8372 | Axel Kohlmeyer | port thread-safe temperature biasing from LAMMPS-ICMS | May 17 2017 | ||||
597f95fb1b29 | Axel Kohlmeyer | fix duplicate reference | May 16 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 | ||||
66084ad1f41a | Axel Kohlmeyer | fix typo in rerun docs. closes #486 | 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 | ||||
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 | ||||
d9d4ef17c806 | Axel Kohlmeyer | add gao-weber potentials (regular and with ZBL core) with SiC potential files | May 15 2017 | ||||
93cc6f4a5def | Richard Berger | Use in syntax for key lookup for Python 3 compatibility | 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 | ||||
6a1f7e61f2af | Axel Kohlmeyer | provide reference output for python pair style inputs | May 15 2017 |
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