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Add DEM prototype#101

Merged
nathanfranklin merged 29 commits intomasterfrom
add-dem-prototype
Nov 5, 2015
Merged

Add DEM prototype#101
nathanfranklin merged 29 commits intomasterfrom
add-dem-prototype

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@nathanfranklin nathanfranklin commented Oct 1, 2015

This adds a DEM prototype which uses FILE-IO wrapper that in turn uses LIGGHTS

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nathanfranklin commented Oct 2, 2015

@ahashibon , here is where I am working on a DEM prototype that extends our current MD wrapper to support DEM (using LIGGHTS)

Nathan Franklin added 16 commits October 2, 2015 13:59
Extend the documentation
ce8d8be
Fix docstr's that returned a tuple
1d219e0
Support reading files with 'sphere'/'atomic' types
32c72ef
Get and use atom style in file-io manager
4de9391
Rework parsing of simulation box params
d28c705
Fix docstr
7bd1129
Use count_of when finding number of particles
f9343a8
Add general way to write lammps data files
862684a
Improve documentation related to atom styles
b34d011
Write velocities once all atoms were written
b748b73
Start providing two types of wrapper: MD and DEM
7b01c67
Fix granular style as it is RADIUS and MASS (not DENSITY)
c254469
Renamed attirbute to be clearer what type of mass
cbb5c1d
Support different velocity-attributes derived from atom-style
fbb34c3
Incorperate DEM into wrapper configuration
d98c9ce 
Add some hardcoded DEM configuration steps to allow the running
of a single example (where there are some walls and only
a single type of dem particles)
Add example that uses DEM-prototype
4ebad52
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nathanfranklin commented Nov 3, 2015

@ahashibon , @TobiasRasp , here is an update on extending this wrapper to support DEM through LIGGGHTS

Currently, the file utilities (read_data_file and write_data_file..) have been extended to support different atom types (currently "atomic" and "granular"/"spherical"). In addition, the wrapper has been extended so that it can be either configured for MD or DEM. The DEM wrapper assumes values for some things so that we can run a single example (dem_billiards.py).

what still is missing is:

  • testing of DEM wrapper
  • documentation
  • complete configuration (YOUNGS_MODULUS, POISSONS_RATIO, and material relations for coefficientrestitute and coefficientFriction)
  • support walls
  • DEM wrapper using INTERNAL interface

I put these in order of when I will do them. I suspect the last one has a low priority

EDIT: created an issue to track these todos (#104)

@nathanfranklin nathanfranklin changed the title WIP: Add DEM prototype Add DEM prototype Nov 3, 2015
nathanfranklin added a commit that referenced this pull request Nov 5, 2015
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Merge pull request #101 from simphony/add-dem-prototype
a4be4bd 
Add DEM prototype
@nathanfranklin nathanfranklin merged commit a4be4bd into master Nov 5, 2015
@nathanfranklin nathanfranklin deleted the add-dem-prototype branch November 5, 2015 13:59
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