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History Graph
Commit | Author | Details | Committed | ||||
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d7355801dff5 | Richard Berger | Make KIM Install.py Python 3 compatible | Jul 15 2017 | ||||
296e572e6998 | Steve Plimpton | better Install.py script for KIM from Ryan Elliott | Jul 15 2017 | ||||
cc9b3864bff6 | sjplimp/GitHub | Merge pull request #577 from v0i0/airebo-kim-difference | Jul 15 2017 | ||||
e5405cdb0477 | Markus Hoehnerbach | AIREBO: Add doc about OpenKIM issue | Jul 14 2017 | ||||
9988030409f9 | sjplimp/GitHub | Merge pull request #563 from akohlmey/airebo-example | Jul 13 2017 | ||||
fc36754ca22a | sjplimp/GitHub | Merge pull request #561 from v0i0/fix-airebo-various | Jul 13 2017 | ||||
3a46c34c2fa3 | sjplimp/GitHub | Merge pull request #574 from lammps/snap-virial | Jul 13 2017 | ||||
983eb0e80dab | sjplimp/GitHub | Merge pull request #572 from junghans/data2xmovie | Jul 13 2017 | ||||
fc6c10c9a98a | sjplimp/GitHub | Merge pull request #571 from hasanmetin/reaxc-omp-credits-update | Jul 13 2017 | ||||
a3a0c9b144c5 | sjplimp/GitHub | Merge pull request #570 from akohlmey/collected-small-changes | Jul 13 2017 | ||||
b64849d5748e | sjplimp/GitHub | Merge pull request #569 from ellio167/kim-install-py | Jul 13 2017 | ||||
e58bcd8b4aa4 | sjplimp/GitHub | Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround | Jul 13 2017 | ||||
ef2f4980e9dd | sjplimp/GitHub | Merge pull request #566 from akohlmey/compute_rdf_dynamic | Jul 13 2017 | ||||
d3a45f6d5057 | sjplimp/GitHub | Merge pull request #560 from aershadinia/master | Jul 13 2017 | ||||
d0cc1dfbb80c | Steve Plimpton | changes to SNAP virial from Aidan | Jul 13 2017 | ||||
de8d417aeccd | Axel Kohlmeyer | fix off-by-one memory allocation bug | Jul 13 2017 | ||||
0af9203fdc99 | Axel Kohlmeyer | remove useless and incorrect neighbor list request in fix qeq/comb/omp | Jul 13 2017 | ||||
c24fca61f37a | Axel Kohlmeyer | fix possible uninitialized data access with pppm and pppm/disp | Jul 13 2017 | ||||
01e848387ac8 | Axel Kohlmeyer | avoid accessing uninitialized data when exiting LAMMPS early | Jul 13 2017 | ||||
734729b0a4d5 | Axel Kohlmeyer | avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address… | Jul 12 2017 | ||||
a419c7c57c52 | Axel Kohlmeyer | update src/.gitignore for fix wall*/ees sources | Jul 12 2017 | ||||
69d97fa60cf0 | Axel Kohlmeyer | fix enforce2d has to be defined after fixes with enforce2d_flag set | Jul 12 2017 | ||||
a9ff593763c7 | Axel Kohlmeyer | avoid segfault when calling enforce2d before langevin data has been initialized | Jul 12 2017 | ||||
ddc96213255a | Axel Kohlmeyer | remove absolutely last reference to xmovie | Jul 12 2017 | ||||
f717a70638f9 | Christoph Junghans | tools/Makefile: remove remains of data2xmovie | Jul 12 2017 | ||||
f7f4a24930ba | Axel Kohlmeyer | whitspace cleanup | Jul 11 2017 | ||||
338fc2897073 | Axel Kohlmeyer | combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp | Jul 11 2017 | ||||
5a1e020bf01c | H. Metin Aktulga | updated the credits and citations for pair style reaxc/omp and qeq/reax/omp | Jul 11 2017 | ||||
c8939d8df6da | Axel Kohlmeyer | clarify explanation of body style molecule in rigid fixes | Jul 11 2017 | ||||
e30c5fc9560c | Ryan S. Elliott | Fixed shebang and renamed to lib/kim/Install.py | Jul 11 2017 | ||||
c29e8fba9bd0 | Ryan S. Elliott | Updated lib/kim/README file to go along with new install.py | Jul 11 2017 | ||||
8d592f4b9e43 | Ryan S. Elliott | Finalized code for lib/kim/install.py | Jul 10 2017 | ||||
c9a0d38a3eff | Axel Kohlmeyer | mention restriction for use with fix shake or fix rigid in fix gcmc docs | Jul 10 2017 | ||||
b5e9e90bb66d | Axel Kohlmeyer | white space cleanup | Jul 10 2017 | ||||
92395e9bb412 | Axel Kohlmeyer | disallow MC moves with fix rigid and fix shake active. update examples and add… | Jul 10 2017 | ||||
fe888e462219 | Axel Kohlmeyer | add support for recomputing normalization factors and finite size correction… | Jul 7 2017 | ||||
b0be8b24eac9 | Ryan S. Elliott | Further work on lib/kim/install.py | Jul 6 2017 | ||||
16fc2d6fe179 | Ryan S. Elliott | Add install.py and update config for kim lib | Jul 6 2017 | ||||
7193fffe0d1c | Axel Kohlmeyer | make example input / output conform with LAMMPS conventions (no dump files, no… | Jul 6 2017 | ||||
433937994877 | Steve Plimpton | patch 6Jul17 | Jul 6 2017 | ||||
23925b3a57fc | Axel Kohlmeyer | update fix wall/ees and wall/region/ees file to conform more to common… | Jul 6 2017 | ||||
423e3b6389dc | Axel Kohlmeyer | integrate fix wall/ees and wall/region/ees into doc system | Jul 6 2017 | ||||
87af3b1fd982 | sjplimp/GitHub | Merge pull request #564 from lammps/fix-external | Jul 6 2017 | ||||
8be6d5bfd841 | Abdoreza Ershadinia/GitHub | Merged two doc files | Jul 6 2017 | ||||
a62eb43791da | Abdoreza Ershadinia/GitHub | Delete "fix_wall_region_ees.txt" | Jul 6 2017 | ||||
33be51af5432 | Abdoreza Ershadinia/GitHub | Deleted "fix wall/region/ees" doc file | Jul 6 2017 | ||||
47649ff50f3a | Abdo | some edits to make examples more illustrative. | Jul 6 2017 | ||||
042397120500 | Axel Kohlmeyer | whitespace cleanup | Jul 6 2017 | ||||
4ee7c6f5caa8 | Axel Kohlmeyer | remove code without effect | Jul 6 2017 | ||||
7f63c09667ff | Axel Kohlmeyer | correct comment for Fix::ev_setup() | Jul 6 2017 | ||||
a5234d7aeaf5 | Axel Kohlmeyer | fix bug reported by richard berger via https://ci.lammps. | Jul 6 2017 | ||||
fa469ae1d0b2 | Axel Kohlmeyer | add polyethylene airebo example for future reference | Jul 5 2017 | ||||
e493b6a648b2 | Markus Hoehnerbach | Fix sigcut class variable actually used | Jul 5 2017 | ||||
be8360ac4bd8 | sjplimp/GitHub | Merge pull request #562 from lammps/fix-external | Jul 5 2017 | ||||
4de9cec1b63b | Axel Kohlmeyer | make old_velocities allocation safer while retaining the test for nlocal | Jul 5 2017 | ||||
8c3f6947ad48 | Axel Kohlmeyer | remove unused variables to silence compiler warnings | Jul 5 2017 | ||||
894e0c3cf506 | Axel Kohlmeyer | simplify parsing of optional arguments | Jul 5 2017 | ||||
09ad29342555 | Axel Kohlmeyer | remove dead code | Jul 5 2017 | ||||
e625e7917190 | Axel Kohlmeyer | safer handling of processors w/o local atoms | Jul 5 2017 | ||||
f1088a5003dd | Axel Kohlmeyer | changes requested by @sjplimp | Jul 5 2017 | ||||
d451dbb1a079 | Axel Kohlmeyer | adjust EES wall input example to print out some thermodynamic info that can be… | Jul 5 2017 | ||||
6eddc1a2ee77 | Axel Kohlmeyer | coding style and whitespace cleanup to match LAMMPS style | Jul 5 2017 | ||||
1bf1cb150fae | Markus Hoehnerbach | Updated credits | Jul 5 2017 | ||||
ea4f16bd79df | Steve Plimpton | additional fix external hooks for calling programs | Jul 5 2017 | ||||
9fa4588eb720 | Abdoreza Ershadinia/GitHub | fixed a typo | Jul 5 2017 | ||||
f5440a777b7d | Abdo | Merge branch 'master' of https://github.com/aershadinia/lammps hello | Jul 5 2017 | ||||
92831f185b3f | Abdo | Merge branch 'master' of https://github.com/aershadinia/lammps | Jul 5 2017 | ||||
8e279d4ec84e | Abdo | Examples moved | Jul 5 2017 | ||||
cbd8f997548f | Abdoreza Ershadinia/GitHub | Restrictions Added | Jul 5 2017 | ||||
b720f391637b | Abdoreza Ershadinia/GitHub | Restrictions Added | Jul 5 2017 | ||||
ff761d639a78 | Markus Hoehnerbach | Sync AIREBO USER-OMP implementation. | Jul 5 2017 | ||||
d2f7f4843a7c | Markus Hoehnerbach | AIREBO Fix Credits | Jul 5 2017 | ||||
7e42af18bc68 | Markus Hoehnerbach | Feature: AIREBO parametrize cutoff switching | Jul 5 2017 | ||||
74d63c24fd34 | Markus Hoehnerbach | Fix AIREBO missing derivative in bondorderLJ | Jul 5 2017 | ||||
769870cfc957 | Markus Hoehnerbach | Proper spline coefficient calculation for AIREBO | Jul 5 2017 | ||||
e0521f27b42d | Abdoreza Ershadinia/GitHub | Added reference to example directory. | Jul 5 2017 | ||||
5eb5391b20c7 | Abdoreza Ershadinia/GitHub | Add reference to example | Jul 5 2017 | ||||
d3b8e688c972 | Abdo | Files Added to MISC | Jul 5 2017 | ||||
67d474df2a5d | Abdo | deleteing USER-EES | Jul 5 2017 | ||||
d0a397d6cb2e | sjplimp/GitHub | Merge pull request #559 from lammps/fortran3 | Jul 3 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 | ||||
5c0c8bb4cdbc | sjplimp/GitHub | Merge pull request #558 from lammps/intel | Jul 3 2017 | ||||
9eeb97b039f7 | sjplimp/GitHub | Merge pull request #544 from akohlmey/tip4p-triclinic | Jul 3 2017 | ||||
9ca9b5e2ffbd | Axel Kohlmeyer | add authors tag to pull request template | Jul 3 2017 | ||||
db73eca29f59 | Axel Kohlmeyer | correct example inputs for recent changes to create_bonds command | Jul 3 2017 | ||||
2d1941ed9b16 | Axel Kohlmeyer | make USER-INTEL compilable again with gcc and without OpenMP active | Jul 3 2017 | ||||
e634c5a2dec8 | Steve Plimpton | memory allocation bugfix for USER-INTEL pppm from M Brown | Jul 3 2017 | ||||
22f3db472321 | Axel Kohlmeyer | remove some dead code and prune argument lists accordingly | Jul 2 2017 | ||||
a1574fc03d87 | Axel Kohlmeyer | remove unused variables | Jul 1 2017 | ||||
d68fb1cbb82d | Axel Kohlmeyer | avoid repeated computation of deltaik and deltajk, calls to pow() | Jul 1 2017 | ||||
060e32973ef9 | Axel Kohlmeyer | another speedup by folding dsij() into meam_force() | Jul 1 2017 | ||||
a4a15f24bdc1 | Axel Kohlmeyer | fold screen() function into getscreen() and avoid some repeated operations | Jul 1 2017 | ||||
883b7aaa0efc | sjplimp/GitHub | Merge pull request #557 from lammps/create-bonds | Jun 30 2017 | ||||
1fff30af90e7 | Axel Kohlmeyer | update or create example outputs for meam and meam/c | Jun 30 2017 | ||||
a490e04d2402 | Axel Kohlmeyer | add backward compatibility item to pull request template | Jun 30 2017 | ||||
b445f8eadf67 | Axel Kohlmeyer | spell-check new additions to create_bonds doc page | Jun 30 2017 | ||||
b79044d4f60f | sjplimp/GitHub | Merge pull request #554 from jewettaij/master | Jun 30 2017 | ||||
711afe5062ff | Steve Plimpton | add single options to create_bonds command | Jun 30 2017 | ||||
3bf2c602765f | sjplimp/GitHub | Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump | Jun 30 2017 |
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