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

  Copy full SHA for 0a1e163

Commits on Feb 1, 2017

• hello

  dane1122

  committed
  d3c20d6

  Copy full SHA for d3c20d6

• Created Dockerfile for LAMMPS

  dane1122

  committed
  f47049a

  Copy full SHA for f47049a

• added exmaples folder to test LAMMPS integration

  dane1122

  committed
  a4beceb

  Copy full SHA for a4beceb

• Modified models file in accordance with the code review

  dane1122

  committed
  7ef8548

  Copy full SHA for 7ef8548

Commits on Feb 2, 2017

• example for lammps usage

  dane1122

  committed
  c53274e

  Copy full SHA for c53274e

• LAMMPS integration into model integrator

  dane1122

  committed
  26c0bdf

  Copy full SHA for 26c0bdf

• Added docstring for describing functions inside LAMMPS integrator

  dane1122

  committed
  b694311

  Copy full SHA for b694311

• Modified model and integrator

  dane1122

  committed
  1941f51

  Copy full SHA for 1941f51

• Merge branch 'workflow_fixes' into interactive_simulation

  Show description for 80f74e4
  dane1122

  committed
  80f74e4

  Copy full SHA for 80f74e4

• example

  dane1122

  committed
  b680740

  Copy full SHA for b680740

• Remove it

  dane1122

  committed
  4f7ad81

  Copy full SHA for 4f7ad81

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

  dane1122

  committed
  b7d66bf

  Copy full SHA for b7d66bf

• Modified LAMMPS model

  dane1122

  committed
  902f015

  Copy full SHA for 902f015

• Cleanup

  dane1122

  committed
  0d1ebb6

  Copy full SHA for 0d1ebb6

Commits on Feb 3, 2017

• Specified units

  dane1122

  committed
  526d24f

  Copy full SHA for 526d24f

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

  dane1122

  committed
  8507817

  Copy full SHA for 8507817

• Modified example files

  dane1122

  committed
  6ade6dd

  Copy full SHA for 6ade6dd

• example

  dane1122

  committed
  38fdc70

  Copy full SHA for 38fdc70

• Merge branch 'master' into interactive_simulation

  Show description for 0345f16
  dane1122

  committed
  0345f16

  Copy full SHA for 0345f16

Commits on Feb 4, 2017

• Modified integrator and model

  dane1122

  committed
  85fb4cf

  Copy full SHA for 85fb4cf

• Modified. TODO: Fix LAMMPS simulation error

  dane1122

  committed
  aa2ddbe

  Copy full SHA for aa2ddbe

Commits on Feb 6, 2017

• Modified docker makefile for lammps

  dane1122

  committed
  0487c04

  Copy full SHA for 0487c04

• Modified example

  dane1122

  committed
  a5082a0

  Copy full SHA for a5082a0

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

  dane1122

  committed
  0fc2b0d

  Copy full SHA for 0fc2b0d

Commits on Feb 7, 2017

• Modified shake

  dane1122

  committed
  7e309f9

  Copy full SHA for 7e309f9

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

  Show description for 55242fa
  dane1122

  committed
  55242fa

  Copy full SHA for 55242fa

• Modified integrator and model

  dane1122

  committed
  992dfb8

  Copy full SHA for 992dfb8

Commits on Feb 9, 2017

• Created model for interactive simulation

  dane1122

  committed
  15ddfcf

  Copy full SHA for 15ddfcf

• Modified lammps model so the user can apply force

  dane1122

  committed
  8952f7c

  Copy full SHA for 8952f7c

Commits on Feb 10, 2017

• Modified force equation

  dane1122

  committed
  c6f8f26

  Copy full SHA for c6f8f26

Commits on Feb 13, 2017

• Modified model

  dane1122

  committed
  5b850ee

  Copy full SHA for 5b850ee

• Interactive slide bar

  dane1122

  committed
  06707ab

  Copy full SHA for 06707ab

Commits on Feb 14, 2017

• Trajectory way

  dane1122

  committed
  2a7fe6f

  Copy full SHA for 2a7fe6f

• Stretch factor for nearby atoms

  dane1122

  committed
  a408c99

  Copy full SHA for a408c99

• Removed print that was used for debugging

  dane1122

  committed
  7566047

  Copy full SHA for 7566047

• Modified model for better visual effects

  dane1122

  committed
  c994e54

  Copy full SHA for c994e54

Commits on Feb 17, 2017

• Fixed model

  dane1122

  committed
  9b1118d

  Copy full SHA for 9b1118d

Commits on Feb 18, 2017

• Modified for web assembly usage

  dane1122

  committed
  0f5e422

  Copy full SHA for 0f5e422

Commits on Feb 22, 2017

• Removed export since not required anymore

  dane1122

  committed
  23a22b5

  Copy full SHA for 23a22b5

Commits on Mar 3, 2017

• fixed simulation boz

  dane1122

  committed
  4e8813e

  Copy full SHA for 4e8813e

Commits on Apr 3, 2017

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

  

  Dayeong Lee

  committed
  51cd6df

  Copy full SHA for 51cd6df

Commits on Apr 7, 2017

• Lammps model and integrator

  

  Dayeong Lee

  committed
  4454121

  Copy full SHA for 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

  Copy full SHA for 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

  Copy full SHA for ae97b6b

• Fixed bug: can still run dynamics with potential model

  

  Dayeong Lee

  committed
  418f022

  Copy full SHA for 418f022

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

  

  Dayeong Lee

  committed
  674d66f

  Copy full SHA for 674d66f

• Updated test

  

  Dayeong Lee

  committed
  0e4f1f4

  Copy full SHA for 0e4f1f4

• Merge branch 'master' into interactive_simulation

  

  Dayeong Lee

  committed
  842c637

  Copy full SHA for 842c637

• Fixed error caused by merging master.

  Show description for 7210046
  

  Dayeong Lee

  committed
  7210046

  Copy full SHA for 7210046