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Diffusion lammps (lammm-devel) Graph

lammps/examples
lammm-devel

History Graph

CommitAuthorDetailsCommitted
ee487ef4aa4fSteve Plimpton/GitHub
Merge pull request #652 from junghans/latte 
Sep 22 2017
a8ae8866676eSteve Plimpton
update fix latte examples and virial 
Sep 21 2017
5e35ab251b23Christian Negre
fixed sucrose 
Sep 21 2017
ad25a9529758Axel Kohlmeyer
whitespace cleanup 
Sep 20 2017
e7d042ba1a0eAxel Kohlmeyer
convert DOS/Windows CR-LF line endings to native format 
Sep 20 2017
dd49d54889a2Steve Plimpton
new SNAP potentials and examples 
Sep 20 2017
ac897ea6457cSteve Plimpton
LATTE package doc update and some small code changes 
Sep 20 2017
5f1842829e48Axel Kohlmeyer
activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect… 
Sep 18 2017
2f6be88c4a4bChristoph Junghans
Merge remote-tracking branch 'origin/master' into exaalt 
Sep 8 2017
7b1542a0ba2bRichard Zamora
merging stable and exaalt branches into exaaltstable 
Sep 8 2017
4161868bcf69Steve Plimpton/GitHub
Merge pull request #640 from ohenrich/user-cgdna 
Sep 6 2017
b1706060529bSteve Plimpton/GitHub
Merge pull request #620 from amilumas/master 
Sep 5 2017
12fe614ddf58Oliver Henrich
Added sequence-dependent stacking and base-pairing strength 
Sep 5 2017
4d2ed30b3526Axel Kohlmeyer
add reference outputs to temper/npt example 
Aug 31 2017
f3dda30f8ef3Axel Kohlmeyer
fully integrate temper/npt command into manual 
Aug 31 2017
a5b65c1af48cJulien Devemy
Mods for extra/special/per/atom and add toluene 
Aug 31 2017
6a4bbddb3b7aAmulya/GitHub
Add files via upload 
Aug 28 2017
2add18e013ddAmulya/GitHub
Create in.temper_npt 
Aug 28 2017
f945d4567d4fSteve Plimpton
new USER-MESO package 
Aug 19 2017
7d0d701eaf09Axel Kohlmeyer
add reference outputs for QUIP/GAP example 
Jul 28 2017
85120842dd84Axel Kohlmeyer
update QUIP examples to closer match typical LAMMPS examples 
Jul 28 2017
da7a5f55d3e4Axel Kohlmeyer
Merge branch 'kim-install' into install-and-docs-reviewed 
Jul 27 2017
1ddace4dba51sjplimp/GitHub
Merge pull request #595 from libAtoms/idces2quip 
Jul 24 2017
1afab981b022Max Veit
Clarified some points in in.molecular example 
Jul 22 2017
1af937e99d71Axel Kohlmeyer/GitHub
Update in.molecular 
Jul 22 2017
4e0a249e2779Max Veit
Add a (contrived) molecular example for USER-QUIP 
Jul 22 2017
b1b399d5c3ddAxel Kohlmeyer
update readme for examples 
Jul 21 2017
59db5f6a1782Steve Plimpton
update of Fortran-DFTB interface to be compatible with fix msst 
Jul 20 2017
3cd597e948fasjplimp/GitHub
Merge pull request #585 from akohlmey/make-py-manual-cleanup 
Jul 20 2017
bdd2f3a6b2c7Axel Kohlmeyer
remove references to Make.py and USER-CUDA 
Jul 20 2017
49b4cf9a770cAxel Kohlmeyer
remove references to Make.py and USER-CUDA 
Jul 18 2017
d9186c8fde6dAxel Kohlmeyer
Revert "use neighbor list exclusions instead of a zero cutoff" 
Jul 18 2017
296e572e6998Steve Plimpton
better Install.py script for KIM from Ryan Elliott 
Jul 15 2017
bbb4d63db980Axel Kohlmeyer
use neighbor list exclusions instead of a zero cutoff 
Jul 14 2017
1c92eecea7fcAxel Kohlmeyer
move updated gauss_flow example to the correct folder 
Jul 14 2017
14f1d646ad76Axel Kohlmeyer
provide working examples for all four peridynamics models and reference outputs 
Jul 14 2017
4d4c03a1e4f5Axel Kohlmeyer
restore gaussian flow example that was lost. tweak input to make it usable for… 
Jul 14 2017
9988030409f9sjplimp/GitHub
Merge pull request #563 from akohlmey/airebo-example 
Jul 13 2017
a3a0c9b144c5sjplimp/GitHub
Merge pull request #570 from akohlmey/collected-small-changes 
Jul 13 2017
e58bcd8b4aa4sjplimp/GitHub
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround 
Jul 13 2017
d3a45f6d5057sjplimp/GitHub
Merge pull request #560 from aershadinia/master 
Jul 13 2017
ddc96213255aAxel Kohlmeyer
remove absolutely last reference to xmovie 
Jul 12 2017
92395e9bb412Axel Kohlmeyer
disallow MC moves with fix rigid and fix shake active. update examples and add… 
Jul 10 2017
7193fffe0d1cAxel Kohlmeyer
make example input / output conform with LAMMPS conventions (no dump files, no… 
Jul 6 2017
47649ff50f3aAbdo
some edits to make examples more illustrative. 
Jul 6 2017
fa469ae1d0b2Axel Kohlmeyer
add polyethylene airebo example for future reference 
Jul 5 2017
d451dbb1a079Axel Kohlmeyer
adjust EES wall input example to print out some thermodynamic info that can be… 
Jul 5 2017
8e279d4ec84eAbdo
Examples moved 
Jul 5 2017
f670dba3d019Steve Plimpton
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS 
Jul 3 2017
6fc0a94e8783sjplimp/GitHub
Merge pull request #524 from martok/package-meamc 
Jul 3 2017
db73eca29f59Axel Kohlmeyer
correct example inputs for recent changes to create_bonds command 
Jul 3 2017
1fff30af90e7Axel Kohlmeyer
update or create example outputs for meam and meam/c 
Jun 30 2017
b0ddabbcde94Axel Kohlmeyer
update examples for fix filter/corotate to comply with new CHARMM restrictions 
Jun 22 2017
72a1364d854fAxel Kohlmeyer/GitHub
Merge branch 'master' into package-meamc 
Jun 20 2017
d2610d9e7c0dSteve Plimpton
minor changes to NEB doc pages and examples 
Jun 20 2017
8988b692a392Emile Maras
modified the documentation, first and last freeend can have different spring… 
Jun 19 2017
9b9f6d6fe2f4Steve Plimpton
USER-INTEL upgrade from M Brown 
Jun 17 2017
1a29048940e9sjplimp/GitHub
Merge pull request #531 from ohenrich/user-cgdna 
Jun 15 2017
0a6b3f87901csjplimp/GitHub
Merge pull request #527 from dstelter92/master 
Jun 15 2017
a4bc233d8631sjplimp/GitHub
Merge pull request #525 from akohlmey/user-tally-refactor 
Jun 15 2017
9a7207e34cb4sjplimp/GitHub
Merge pull request #511 from akohlmey/add-compute-cnp 
Jun 15 2017
34cfc7bd514bsjplimp/GitHub
Merge pull request #490 from EmileMaras/NEB-Change 
Jun 15 2017
c98bb7fa5f2aOliver Henrich
Corrected minor bug in utility script 
Jun 15 2017
77ca68a2b4daOliver Henrich
Changed affiliation 
Jun 15 2017
e7634a44f442dstelter92
updated thermo_modify in example 
Jun 14 2017
3214d639aa2edstelter92
removed unneeded .gitignore 
Jun 14 2017
0ad66ecb89dcdstelter92
Added compute_scalar to fix_grem for easier output managment, updated example… 
Jun 14 2017
7a05d87f7c47Axel Kohlmeyer
update USER-TALLY examples 
Jun 13 2017
bab292b551baSebastian Hütter
Create package USER-MEAMC 
Jun 11 2017
e03cc994673eEmile Maras
made the command options more lammps standard style 
Jun 2 2017
2b3c124e61d7Axel Kohlmeyer
add example input for compute cnp/atom 
May 31 2017
22fdb1fc1407Steve Plimpton
SNAP changes by Aidan 
May 30 2017
c904cfb8bc5fEmile Maras
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… 
May 29 2017
32c87f313180Emile Maras
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… 
May 29 2017
8bc829c7f19eAxel Kohlmeyer
change example inputs to be backward compatible 
May 22 2017
654e09e999b8Axel Kohlmeyer
correct input examples affected by the Pair::settings() bugfix 
May 19 2017
6ac9b7a1b070sjplimp/GitHub
Merge pull request #482 from akohlmey/add-pair-python 
May 18 2017
0208fe9996beAxel Kohlmeyer
update example outputs 
May 18 2017
8d46aa605606Axel Kohlmeyer
add readme file to discuss various python pair style usage examples 
May 18 2017
09f3b687f7d7Axel Kohlmeyer
new long-rance example with using hybrid/overlay and table only for lj part 
May 18 2017
436d3fd76188Axel Kohlmeyer
make hybrid example use half the atoms with python, half with lj/cut 
May 18 2017
9833f38499a0Axel Kohlmeyer
change coulomb example to use cutoff coulomb 
May 18 2017
67962b15fc07Axel Kohlmeyer
a bunch refactoring changes in the python pair style and the examples 
May 18 2017
1d48f287f00aAxel Kohlmeyer
add partial documentation for pair style python 
May 18 2017
43efe9e417eeAxel Kohlmeyer
adding Pair::single() support to python pair style and examples 
May 17 2017
a34c935e207bAxel Kohlmeyer
update log files in python pair style example 
May 17 2017
13e16dc3f14aAxel Kohlmeyer
update log files for pair style python examples 
May 17 2017
96f0a82aa5adAxel Kohlmeyer
simplify class names in pair style python examples. add SPC/E water example 
May 17 2017
7caf6cf459d3Richard Berger
Change how a Python pair style is loaded 
May 17 2017
35e92733e9daAxel Kohlmeyer
import multi-element compatible pair style edip as edip/multi 
May 16 2017
14f3deed6b83Richard Berger
Minor coefficient lookup improvement 
May 16 2017
93cc6f4a5defRichard Berger
Use in syntax for key lookup for Python 3 compatibility 
May 15 2017
6a1f7e61f2afAxel Kohlmeyer
provide reference output for python pair style inputs 
May 15 2017
df55a90ef666Axel Kohlmeyer
some example input file tweaks 
May 15 2017
f484ab6dfb9cAxel Kohlmeyer
completed lj parameter set and compute functions for melt example 
May 15 2017
86283c6309adAxel Kohlmeyer
make melt input consistent with melt example again 
May 15 2017
34cc3946b8d9Axel Kohlmeyer
first few pieces of pair style python 
May 15 2017
06c151421c4fsjplimp/GitHub
Merge pull request #478 from akohlmey/add-python-source-cmd 
May 12 2017
c4d0f0709331Richard Berger
Allow fix python to only execute every N steps 
May 12 2017
110bb79b14ccRichard Berger
Implement fix python mentioned in issue #454 
May 12 2017
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