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Commits on Sep 20, 2018

• Merged in feat/sintering (pull request #10)

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• Updated the environment.yml to include foyer

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  5cfe5f7

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• Updated the create_forcefield script to look at the Zhou EAM FF

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• Updated the stoichiometry dictionary parser to make it more robust

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Commits on Sep 12, 2018

• Added a new corundum eam FF based on Zhou04

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• Attempt to fix the agu6 forcefield

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Commits on Sep 11, 2018

• Added 3 more EAM forcefields for testing the MPs

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Commits on Sep 10, 2018

• Added in the scaling factors needed to keep EAM and LJ talking to each other properly

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Commits on Sep 6, 2018

• A short test proved promising for this corundum forcefield. Longer tests coming up.

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• Made some changes to create_forcefield.py, according to the setfl alloy EAM format

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• Added a misc, unphysical Ag surface to the compound DB

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• Added a check to use the old initialization subroutine if using HOOMD < 2.3

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• Made some slight changes to the output log files to be explicit when integrating half the system

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Commits on Sep 4, 2018

• Working on fixing the corundum EAM FF

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• Improved formatting of Ag.eam.fs

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• Added some more useful print statements

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Commits on Aug 31, 2018

• Added Al to the atom mass dictionary in definitions.py

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• Added an Ag-Corundum UFF

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Commits on Aug 30, 2018

• Added a script to generate the forcefield and a test corundum EAM forcefield. Need to check before continuing

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• Added a 5nm Ag nanoparticle to Rhaco's database

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Commits on Aug 29, 2018

• Added a corundum unit cell

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• Added some diagnostic print statements

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• Added support for when a single particle is specified

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Commits on Aug 28, 2018

• Removed an erroneous print statement

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• Merged in feat/FF (pull request #9)

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• Updated the README. When merged, marks the release of v1.2

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• Added support for --omit_lj which ignores LJ pair potentials

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• Removed unnecessary print statement

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Commits on Aug 27, 2018

• Added infrastructure to allow reactant positions to be specified manually

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• Added support for eam.alloy, including a test forcefield

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• Ag EAM forcefield added

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• EAM now works as long as everything is the same atom type

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• Made generate mor robust when mixing and matching foyer and external FFs

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• Removed debug halts

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• More robust treatment of input forcefield parameters

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