autodesk/molecular-design-toolkit issues and pull requests

#69 - pyccc: error state handling

Issue - State: open - Opened by avirshup over 8 years ago
Labels: bug

#68 - 3D viewer windows are black, never render

Issue - State: closed - Opened by avirshup over 8 years ago - 6 comments
Labels: bug, viz

#67 - CCC/Docker speed testing and timings

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: wontfix

#66 - Remove pyccc import dependency on docker-py

Issue - State: closed - Opened by avirshup over 8 years ago
Labels: wontfix

#65 - CCC: CI/CD

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#64 - EPIC: Expand documentation

Issue - State: open - Opened by avirshup over 8 years ago
Labels: epic, better docs

#63 - NBMolViz Python / JS compatibility check

Issue - State: closed - Opened by avirshup over 8 years ago - 4 comments
Labels: viz

#62 - Resizable visualization panes

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: viz

#61 - MDT raises KeyError for ions with all-caps PDB names like ZN, MG, etc.

Issue - State: closed - Opened by avirshup over 8 years ago
Labels: bug

#60 - Handling widget installation/configuration issues

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments
Labels: bug, viz

#59 - CCC: Specify and document mechanism for jobs to report on their progress as they run

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#58 - MDT continuous integration

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#57 - pyccc continuous integration

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#56 - nbmolviz continuous integration

Issue - State: closed - Opened by avirshup over 8 years ago - 4 comments
Labels: viz

#55 - Atom partial charges don't plot in Example 2

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: bug, wontfix

#54 - Inform user when examples are out of date

Issue - State: closed - Opened by avirshup over 8 years ago

#53 - EPIC: GPU/Multithread/MPI jobs

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: epic

#52 - Working GPU/CUDA test case with a Docker image

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments

#51 - Multistate property definitions

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#50 - EPIC: Visualization / interaction

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: epic, viz

#49 - EPIC: Modeling features

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: epic

#48 - 2D structure editor

Issue - State: closed - Opened by avirshup over 8 years ago - 3 comments
Labels: viz

#47 - Streaming job logs

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments

#46 - MDT: Create CUDA-compatible OpenMM image

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#45 - CCC: CUDA frontend / backend integration

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#44 - Install fails in conda environment on OS X

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: bug

#43 - `sudo pip install moldesign` fails with `OperationNotPermitted` on OS X

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments
Labels: bug, wontfix

#42 - 3D interaction tool planning

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: viz

#41 - Parallelized / long running job example

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: wontfix

#40 - Add diffusion map example

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: wontfix

#39 - Add example on small molecule / protein MD from xtal structure

Issue - State: closed - Opened by avirshup over 8 years ago - 3 comments

#38 - Sander integration

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#37 - ForceField data structure

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments

#36 - Integrate GROMACS

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#35 - Integrate TeraChem

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#34 - Continuous integration

Issue - State: closed - Opened by avirshup over 8 years ago

#33 - DFT with PySCF

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#32 - Installation fails with default mac python distro - need to install with sudo

Issue - State: closed - Opened by florencio-mazzoldi over 8 years ago - 9 comments
Labels: bug, wontfix

#31 - pip crashes after successful update: setuptools-12.0.5-py2.7.egg' not found

Issue - State: closed - Opened by joseph-schaeffer over 8 years ago - 3 comments
Labels: bug, wontfix

#30 - Make widgets responsive even during python execution?

Issue - State: closed - Opened by avirshup over 8 years ago - 6 comments
Labels: wontfix, viz

#29 - Pick atoms for geom.set_dihedral the same as for geom.dihedral

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#28 - Port surface hopping and tully potentials from the old repository

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: wontfix

#27 - Finalize and enable SQM interface

Issue - State: closed - Opened by avirshup over 8 years ago - 3 comments
Labels: wontfix

#26 - EPIC: Python 3 support

Issue - State: closed - Opened by avirshup over 8 years ago - 4 comments
Labels: help wanted, epic

#25 - Dev

Pull Request - State: closed - Opened by avirshup over 8 years ago

#24 - Dev

Pull Request - State: closed - Opened by avirshup over 8 years ago

#23 - Temperatures too hot for OpenMM langevin

Issue - State: open - Opened by avirshup over 8 years ago
Labels: bug

#22 - No bond order info from prmtop files

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments
Labels: bug

#21 - Bonds not drawn if bond order is -1

Issue - State: closed - Opened by avirshup over 8 years ago
Labels: bug

#20 - OpenMM forces are flat vector, not Nx3 array

Issue - State: closed - Opened by avirshup over 8 years ago
Labels: bug

#19 - Click selection doesn't work for trajectories

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments
Labels: bug

#18 - OpenMMIntegrator not storing snapshot at t=0.0

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: bug

#17 - Click to select chains doesn't work

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments
Labels: bug, viz

#16 - Tracebacks not printing during remote execution

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: bug

#15 - Dev

Pull Request - State: closed - Opened by avirshup over 8 years ago

#14 - viewer.draw_atom_array_arrays broken

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: bug

#13 - CCC output file transfer

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: bug

#12 - JSON interface

Issue - State: closed - Opened by avirshup over 8 years ago - 3 comments
Labels: help wanted

#11 - Dev environment guide

Issue - State: open - Opened by avirshup over 8 years ago - 1 comment
Labels: in progress, better docs

#10 - Standardize release process

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: help wanted

#9 - Running without Docker

Issue - State: closed - Opened by avirshup over 8 years ago - 2 comments

#8 - Conda packaging

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#7 - Surface hopping

Issue - State: closed - Opened by avirshup over 8 years ago
Labels: duplicate

#6 - Non-covalent QM/MM

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment
Labels: wontfix

#5 - Integrate Psi4

Issue - State: closed - Opened by avirshup over 8 years ago - 1 comment

#4 - Change default compute config

Issue - State: closed - Opened by avirshup over 8 years ago

#3 - Examples don't copy

Issue - State: closed - Opened by avirshup over 8 years ago
Labels: bug

#2 - PyCCC jobs not showing output

Issue - State: closed - Opened by avirshup over 8 years ago
Labels: bug

#1 - Dev

Pull Request - State: closed - Opened by avirshup over 8 years ago

GitHub / autodesk/molecular-design-toolkit issues and pull requests