Code

Interactive simulation#129

Code

Open

dane1122 wants to merge 50 commits intomasterAutodesk/molecular-design-toolkit:masterfrom interactive_simulationAutodesk/molecular-design-toolkit:interactive_simulationCopy head branch name to clipboard

+937-2

Commits

Commits on Jan 31, 2017

• integrating LAMMPS into MDT

  dane1122

  committed
  0a1e163

Commits on Feb 1, 2017

• hello

  dane1122

  committed
  d3c20d6

• Created Dockerfile for LAMMPS

  dane1122

  committed
  f47049a

• added exmaples folder to test LAMMPS integration

  dane1122

  committed
  a4beceb

• Modified models file in accordance with the code review

  dane1122

  committed
  7ef8548

Commits on Feb 2, 2017

• example for lammps usage

  dane1122

  committed
  c53274e

• LAMMPS integration into model integrator

  dane1122

  committed
  26c0bdf

• Added docstring for describing functions inside LAMMPS integrator

  dane1122

  committed
  b694311

• Modified model and integrator

  dane1122

  committed
  1941f51

• Merge branch 'workflow_fixes' into interactive_simulation

  Show description for 80f74e4
  dane1122

  committed
  80f74e4

• example

  dane1122

  committed
  b680740

• Remove it

  dane1122

  committed
  4f7ad81

• Merged with lammps branch to get yml file in this repository

  dane1122

  committed
  b7d66bf

• Modified LAMMPS model

  dane1122

  committed
  902f015

• Cleanup

  dane1122

  committed
  0d1ebb6

Commits on Feb 3, 2017

• Specified units

  dane1122

  committed
  526d24f

• Modified model and integrator. TODO: Trajectory for integrator. It seems like it's broken

  dane1122

  committed
  8507817

• Modified example files

  dane1122

  committed
  6ade6dd

• example

  dane1122

  committed
  38fdc70

• Merge branch 'master' into interactive_simulation

  Show description for 0345f16
  dane1122

  committed
  0345f16

Commits on Feb 4, 2017

• Modified integrator and model

  dane1122

  committed
  85fb4cf

• Modified. TODO: Fix LAMMPS simulation error

  dane1122

  committed
  aa2ddbe

Commits on Feb 6, 2017

• Modified docker makefile for lammps

  dane1122

  committed
  0487c04

• Modified example

  dane1122

  committed
  a5082a0

• Modified xlo, xhi, ylo, yhi, zlo, zhi since the molecule wrapped around due to small box size

  dane1122

  committed
  0fc2b0d

Commits on Feb 7, 2017

• Modified shake

  dane1122

  committed
  7e309f9

• Merge remote-tracking branch 'origin/master' into interactive_simulation

  Show description for 55242fa
  dane1122

  committed
  55242fa

• Modified integrator and model

  dane1122

  committed
  992dfb8

Commits on Feb 9, 2017

• Created model for interactive simulation

  dane1122

  committed
  15ddfcf

• Modified lammps model so the user can apply force

  dane1122

  committed
  8952f7c

Commits on Feb 10, 2017

• Modified force equation

  dane1122

  committed
  c6f8f26

Commits on Feb 13, 2017

• Modified model

  dane1122

  committed
  5b850ee

• Interactive slide bar

  dane1122

  committed
  06707ab

Commits on Feb 14, 2017

• Trajectory way

  dane1122

  committed
  2a7fe6f

• Stretch factor for nearby atoms

  dane1122

  committed
  a408c99

• Removed print that was used for debugging

  dane1122

  committed
  7566047

• Modified model for better visual effects

  dane1122

  committed
  c994e54

Commits on Feb 17, 2017

• Fixed model

  dane1122

  committed
  9b1118d

Commits on Feb 18, 2017

• Modified for web assembly usage

  dane1122

  committed
  0f5e422

Commits on Feb 22, 2017

• Removed export since not required anymore

  dane1122

  committed
  23a22b5

Commits on Mar 3, 2017

• fixed simulation boz

  dane1122

  committed
  4e8813e

Commits on Apr 3, 2017

• Create a function to possibly use for LAMMPS-related workflows

  

  Dayeong Lee

  committed
  51cd6df

Commits on Apr 7, 2017

• Lammps model and integrator

  

  Dayeong Lee

  committed
  4454121

• Set simulation box larger than atom xlo, xhi, ylo, yhi, zlo, zhi coords to ensure that molecule can move around

  

  Dayeong Lee

  committed
  bc562c3

Commits on Apr 11, 2017

• Revert "Set simulation box larger than atom xlo, xhi, ylo, yhi, zlo, zhi coords to ensure that molecule can move around"

  Show description for ae97b6b
  

  Dayeong Lee

  committed
  ae97b6b

• Fixed bug: can still run dynamics with potential model

  

  Dayeong Lee

  committed
  418f022

• Removed moldesign-examples directory since examples should be in moldesign/_notebooks directory

  

  Dayeong Lee

  committed
  674d66f

• Updated test

  

  Dayeong Lee

  committed
  0e4f1f4

• Merge branch 'master' into interactive_simulation

  

  Dayeong Lee

  committed
  842c637

• Fixed error caused by merging master.

  Show description for 7210046
  

  Dayeong Lee

  committed
  7210046