lammps/examplesmaster
lammps/examples
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
1af937e99d71 | Axel Kohlmeyer/GitHub | Update in.molecular | Jul 22 2017 | |||
4e0a249e2779 | Max Veit | Add a (contrived) molecular example for USER-QUIP | Jul 22 2017 | |||
9988030409f9 | sjplimp/GitHub | Merge pull request #563 from akohlmey/airebo-example | Jul 13 2017 | |||
a3a0c9b144c5 | sjplimp/GitHub | Merge pull request #570 from akohlmey/collected-small-changes | Jul 13 2017 | |||
e58bcd8b4aa4 | sjplimp/GitHub | Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround | Jul 13 2017 | |||
d3a45f6d5057 | sjplimp/GitHub | Merge pull request #560 from aershadinia/master | Jul 13 2017 | |||
ddc96213255a | Axel Kohlmeyer | remove absolutely last reference to xmovie | Jul 12 2017 | |||
92395e9bb412 | Axel Kohlmeyer | disallow MC moves with fix rigid and fix shake active. update examples and add… | Jul 10 2017 | |||
7193fffe0d1c | Axel Kohlmeyer | make example input / output conform with LAMMPS conventions (no dump files, no… | Jul 6 2017 | |||
47649ff50f3a | Abdo | some edits to make examples more illustrative. | Jul 6 2017 | |||
fa469ae1d0b2 | Axel Kohlmeyer | add polyethylene airebo example for future reference | Jul 5 2017 | |||
d451dbb1a079 | Axel Kohlmeyer | adjust EES wall input example to print out some thermodynamic info that can be… | Jul 5 2017 | |||
8e279d4ec84e | Abdo | Examples moved | Jul 5 2017 | |||
f670dba3d019 | Steve Plimpton | 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS | Jul 3 2017 | |||
6fc0a94e8783 | sjplimp/GitHub | Merge pull request #524 from martok/package-meamc | Jul 3 2017 | |||
db73eca29f59 | Axel Kohlmeyer | correct example inputs for recent changes to create_bonds command | Jul 3 2017 | |||
1fff30af90e7 | Axel Kohlmeyer | update or create example outputs for meam and meam/c | Jun 30 2017 | |||
b0ddabbcde94 | Axel Kohlmeyer | update examples for fix filter/corotate to comply with new CHARMM restrictions | Jun 22 2017 | |||
72a1364d854f | Axel Kohlmeyer/GitHub | Merge branch 'master' into package-meamc | Jun 20 2017 | |||
d2610d9e7c0d | Steve Plimpton | minor changes to NEB doc pages and examples | Jun 20 2017 | |||
8988b692a392 | Emile Maras | modified the documentation, first and last freeend can have different spring… | Jun 19 2017 | |||
9b9f6d6fe2f4 | Steve Plimpton | USER-INTEL upgrade from M Brown | Jun 17 2017 | |||
1a29048940e9 | sjplimp/GitHub | Merge pull request #531 from ohenrich/user-cgdna | Jun 15 2017 | |||
0a6b3f87901c | sjplimp/GitHub | Merge pull request #527 from dstelter92/master | Jun 15 2017 | |||
a4bc233d8631 | sjplimp/GitHub | Merge pull request #525 from akohlmey/user-tally-refactor | Jun 15 2017 | |||
9a7207e34cb4 | sjplimp/GitHub | Merge pull request #511 from akohlmey/add-compute-cnp | Jun 15 2017 | |||
34cfc7bd514b | sjplimp/GitHub | Merge pull request #490 from EmileMaras/NEB-Change | Jun 15 2017 | |||
c98bb7fa5f2a | Oliver Henrich | Corrected minor bug in utility script | Jun 15 2017 | |||
77ca68a2b4da | Oliver Henrich | Changed affiliation | Jun 15 2017 | |||
e7634a44f442 | dstelter92 | updated thermo_modify in example | Jun 14 2017 | |||
3214d639aa2e | dstelter92 | removed unneeded .gitignore | Jun 14 2017 | |||
0ad66ecb89dc | dstelter92 | Added compute_scalar to fix_grem for easier output managment, updated example… | Jun 14 2017 | |||
7a05d87f7c47 | Axel Kohlmeyer | update USER-TALLY examples | Jun 13 2017 | |||
bab292b551ba | Sebastian Hütter | Create package USER-MEAMC | Jun 11 2017 | |||
e03cc994673e | Emile Maras | made the command options more lammps standard style | Jun 2 2017 | |||
2b3c124e61d7 | Axel Kohlmeyer | add example input for compute cnp/atom | May 31 2017 | |||
22fdb1fc1407 | Steve Plimpton | SNAP changes by Aidan | May 30 2017 | |||
c904cfb8bc5f | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | |||
32c87f313180 | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | |||
8bc829c7f19e | Axel Kohlmeyer | change example inputs to be backward compatible | May 22 2017 | |||
654e09e999b8 | Axel Kohlmeyer | correct input examples affected by the Pair::settings() bugfix | May 19 2017 | |||
6ac9b7a1b070 | sjplimp/GitHub | Merge pull request #482 from akohlmey/add-pair-python | May 18 2017 | |||
0208fe9996be | Axel Kohlmeyer | update example outputs | 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 | |||
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 | |||
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 | |||
35e92733e9da | Axel Kohlmeyer | import multi-element compatible pair style edip as edip/multi | May 16 2017 | |||
14f3deed6b83 | Richard Berger | Minor coefficient lookup improvement | May 16 2017 | |||
93cc6f4a5def | Richard Berger | Use in syntax for key lookup for Python 3 compatibility | May 15 2017 | |||
6a1f7e61f2af | Axel Kohlmeyer | provide reference output for python pair style inputs | May 15 2017 | |||
df55a90ef666 | Axel Kohlmeyer | some example input file tweaks | May 15 2017 | |||
f484ab6dfb9c | Axel Kohlmeyer | completed lj parameter set and compute functions for melt example | May 15 2017 | |||
86283c6309ad | Axel Kohlmeyer | make melt input consistent with melt example again | May 15 2017 | |||
34cc3946b8d9 | Axel Kohlmeyer | first few pieces of pair style python | May 15 2017 | |||
06c151421c4f | sjplimp/GitHub | Merge pull request #478 from akohlmey/add-python-source-cmd | May 12 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 | |||
7c3b8e014c7b | Steve Plimpton | rename some USER/misc dirs | May 11 2017 | |||
d7f54464c628 | sjplimp/GitHub | Merge pull request #474 from rbberger/dump_vtk_fixes | May 11 2017 | |||
deff6ffaac3b | sjplimp/GitHub | Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent | May 11 2017 | |||
4ecf876a6453 | Richard Berger | Added two examples of using the VTK dump style | May 11 2017 | |||
d0da0639f02b | Axel Kohlmeyer | add a couple of simple example single/multi-elment inputs for meam/spline pair… | May 9 2017 | |||
f8af7edf927b | Richard Berger | Merge remote-tracking branch 'upstream/master' into python_refactoring | May 6 2017 | |||
addd87c0f7a4 | Steve Plimpton | new Section package and start doc pages and build scripts | May 4 2017 | |||
949d61e01eda | Axel Kohlmeyer | rename examples folder for USER-CGSDK package | Apr 27 2017 | |||
2f32fb7f8bda | Steve Plimpton | patch 13Apr17 | Apr 13 2017 | |||
9a027a01daf8 | Richard Berger | Add Python 3 compatibility to PYTHON package | Apr 12 2017 | |||
4da8c1c4e2be | Steve Plimpton | patch 11Apr17 | Apr 11 2017 | |||
9f6e126a2f2e | sjplimp/GitHub | Merge pull request #437 from ohenrich/user-cgdna | Mar 28 2017 | |||
111d350a223f | Steve Plimpton | fix gcmc units change for chemical potential | Mar 28 2017 | |||
604afebf6fef | Oliver Henrich | Update to oxDNA2 | Mar 28 2017 | |||
8afed61db1c8 | Oliver Henrich | Upgrade to oxDNA2 | Mar 28 2017 | |||
394e9b42b06a | Steve Plimpton | new CHARMM pair styles with force swithing/shifting | Mar 24 2017 | |||
277b93cb8956 | sjplimp/GitHub | Merge pull request #417 from tonnamb/add-pair-zhou | Mar 24 2017 | |||
44841f689127 | Steve Plimpton | fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof | Mar 23 2017 | |||
568b67eee9cb | Axel Kohlmeyer | include citation for reference paper into pair style momb | Mar 23 2017 | |||
865b41e2014e | Axel Kohlmeyer | make pair style momb example follow LAMMPS conventions more closely | Mar 23 2017 | |||
02e65900e6ef | Tonnam Balankura | add example log file generated from 17Nov16 version of lammps, make minimize… | Mar 23 2017 | |||
1075be7eca96 | Tonnam Balankura | rename zhou to momb in examples | Mar 23 2017 | |||
43f27250b5a5 | Axel Kohlmeyer | Merge branch 'add-pair-zhou' of https://github.com/tonnamb/lammps into pull-417 | Mar 22 2017 | |||
743508437575 | Oliver Henrich | Verified oxDNA with modified nucleotide layout | Mar 22 2017 | |||
5c39dfd74089 | dstelter92 | re-ran example with fixed exchanges | Mar 20 2017 | |||
d04ea8653dea | Tonnam Balankura | add examples for pair_zhou | Mar 19 2017 | |||
bed288339e74 | Axel Kohlmeyer | simplify and shorten examples for fix filter/corotate and combine into a single… | Mar 16 2017 | |||
8f37285b056a | Abdoreza Ershadinia/GitHub | UPLOAD examples | Mar 16 2017 | |||
ef72145540a5 | Abdoreza Ershadinia/GitHub | Readme for examples | Mar 16 2017 | |||
0d8f74f0c52e | Axel Kohlmeyer | Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull… | Mar 15 2017 | |||
c3ce3747e049 | lukin17 | Added fix filter/corotate. | Mar 15 2017 | |||
7a75cd111c3d | Oliver Henrich | Minor updates in documentation and setup tool, merge before upgrade to oxDNA2 | Mar 14 2017 | |||
23b828793333 | Oliver Henrich | Updated documentation and simple setup tool | Mar 14 2017 | |||
920641bbffbc | sjplimp/GitHub | Merge pull request #399 from rbberger/docs_spelling_fixes | Mar 7 2017 | |||
4af6557568e7 | sjplimp/GitHub | Merge pull request #394 from jaapkroe/kolmogorov-crespi | Mar 7 2017 |
c4science · Help