autodesk/molecular-design-toolkit issues and pull requests

#190 - Codes about Molecular Visualization

Issue - State: open - Opened by taipinghu over 5 years ago

#189 - Error installing with pip

Issue - State: open - Opened by pnave95 over 6 years ago - 3 comments

#188 - Protein Surface Visualization

Issue - State: open - Opened by lenhsherr about 7 years ago

#187 - Publishing fixes

Pull Request - State: closed - Opened by avirshup about 7 years ago

#186 - Simplify and speed up build

Pull Request - State: closed - Opened by avirshup about 7 years ago

#185 - Error building in mybinder

Issue - State: open - Opened by psychemedia over 7 years ago - 4 comments

#184 - Build refinements

Pull Request - State: closed - Opened by avirshup over 7 years ago

#183 - Fix bug in chain detection

Pull Request - State: closed - Opened by avirshup over 7 years ago

#182 - Reduce the size of the test data files

Pull Request - State: closed - Opened by avirshup over 7 years ago

#181 - Handle mmCIF fields with single entries

Pull Request - State: closed - Opened by avirshup over 7 years ago

#180 - Build model

Pull Request - State: open - Opened by ktbolt over 7 years ago

#179 - RC5 UI updates

Pull Request - State: closed - Opened by avirshup over 7 years ago

#178 - Mutate bonds

Pull Request - State: closed - Opened by ktbolt over 7 years ago - 2 comments

#177 - RC 5

Pull Request - State: closed - Opened by avirshup over 7 years ago - 1 comment

#176 - Conda build

Pull Request - State: closed - Opened by ktbolt over 7 years ago - 6 comments

#175 - v0.8 deployment fixes

Pull Request - State: closed - Opened by avirshup over 7 years ago

#174 - Configuration update

Pull Request - State: closed - Opened by avirshup over 7 years ago

#173 - Add atom container `align` and `rmsd` methods (Zube 2914).

Pull Request - State: open - Opened by ktbolt over 7 years ago - 1 comment

#172 - Updates and fixes for visualization

Pull Request - State: closed - Opened by avirshup over 7 years ago

#171 - Vizfixes

Pull Request - State: closed - Opened by avirshup over 7 years ago

#170 - Psi 4 integration

Pull Request - State: open - Opened by obrien951 over 7 years ago - 5 comments

#169 - Copyable wavefunctions and properties

Pull Request - State: closed - Opened by avirshup over 7 years ago

#168 - Topology management

Pull Request - State: closed - Opened by avirshup over 7 years ago

#167 - Pure-python orbital grids

Pull Request - State: closed - Opened by avirshup over 7 years ago

#166 - Polishing

Pull Request - State: closed - Opened by avirshup over 7 years ago

#165 - Deploy 0.8.0beta2

Pull Request - State: closed - Opened by avirshup over 7 years ago

#164 - Error creating new molecule

Issue - State: open - Opened by avirshup over 7 years ago

#163 - IOErrors become OSErrors in Python 3

Issue - State: open - Opened by avirshup over 7 years ago

#162 - Continuous deployment

Pull Request - State: closed - Opened by avirshup over 7 years ago - 5 comments

#161 - Test coverage and bug fixes

Pull Request - State: closed - Opened by avirshup over 7 years ago - 1 comment

#160 - Deploy0.8beta

Pull Request - State: closed - Opened by avirshup over 7 years ago

#159 - Better interface compatibility with `concurrent.futures`

Issue - State: open - Opened by avirshup over 7 years ago

#158 - Fixes for minimal env

Pull Request - State: closed - Opened by avirshup over 7 years ago - 1 comment

#157 - versioneer causes extraneous output in some docker containers

Issue - State: open - Opened by avirshup over 7 years ago
Labels: bug

#156 - Fix energy model instantiation

Pull Request - State: closed - Opened by avirshup over 7 years ago

#155 - RuntimeError in python 2 - instantiating EnergyModels

Issue - State: closed - Opened by avirshup over 7 years ago
Labels: bug, in progress

#154 - QM/MM

Issue - State: open - Opened by avirshup over 7 years ago

#153 - Psi4 Integration

Pull Request - State: closed - Opened by avirshup over 7 years ago - 1 comment
Labels: do not merge

#152 - Cleanup from py3 merge

Pull Request - State: closed - Opened by avirshup over 7 years ago

#151 - Molecule Visualization Error

Issue - State: open - Opened by obrien951 over 7 years ago - 1 comment
Labels: better docs

#150 - Python 3 for reals

Pull Request - State: closed - Opened by avirshup over 7 years ago - 1 comment

#149 - Forcefield objects

Pull Request - State: closed - Opened by avirshup over 7 years ago

#148 - Get coveralls running

Pull Request - State: closed - Opened by avirshup over 7 years ago

#147 - Forcefield objects

Pull Request - State: closed - Opened by avirshup over 7 years ago - 1 comment

#146 - Don't run minimal environment tests, except in main branches

Pull Request - State: closed - Opened by avirshup over 7 years ago

#145 - Dev merge to master

Pull Request - State: closed - Opened by avirshup over 7 years ago

#144 - Update version-pinned dependencies

Issue - State: open - Opened by avirshup over 7 years ago

#143 - Backend cleanup

Pull Request - State: closed - Opened by avirshup over 7 years ago

#142 - Live topology editing

Pull Request - State: closed - Opened by avirshup over 7 years ago - 1 comment
Labels: do not merge

#141 - Test and deploy

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

#140 - Separating widgets from MDT

Pull Request - State: closed - Opened by avirshup almost 8 years ago - 2 comments

#139 - Wrong sidechain atoms returned from residue after copying

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

#138 - Most output formats destroy non-standard bond information

Issue - State: open - Opened by avirshup almost 8 years ago - 1 comment
Labels: bug

#137 - Wrong bonding between residues surrounding missing ones

Issue - State: open - Opened by avirshup almost 8 years ago - 1 comment
Labels: bug

#136 - Sugar for combining and copying molecules

Pull Request - State: closed - Opened by avirshup almost 8 years ago
Labels: do not merge

#135 - Sugar for combining and copying molecules

Pull Request - State: closed - Opened by avirshup almost 8 years ago
Labels: do not merge

#134 - Fix gaff parameterization

Pull Request - State: closed - Opened by avirshup almost 8 years ago - 1 comment

#133 - Sugar for combining and copying molecules

Pull Request - State: closed - Opened by avirshup almost 8 years ago
Labels: do not merge

#132 - Poor generated 3D structures

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

#131 - QM/MM

Pull Request - State: closed - Opened by avirshup almost 8 years ago - 1 comment
Labels: do not merge

#130 - Codecleanup

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

#129 - Interactive simulation

Pull Request - State: open - Opened by dane1122 about 8 years ago - 7 comments

#128 - cannot import 'moldesign' after seems to be successful installation

Issue - State: open - Opened by sintemalen about 8 years ago - 1 comment
Labels: bug

#127 - Workflow fixes

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

#122 - GAFF is failing miserably with di-lignin from various formats

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

#120 - Initial NWChem integration

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

#119 - EPIC: Target workflows

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

#105 - Periodic boundary conditions

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

#101 - Workflow updates as it runs

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

#100 - 0.7.3 release cleanup

Pull Request - State: closed - Opened by avirshup over 8 years ago - 7 comments

#99 - Dev

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

#98 - Unit tests for data-binding stuff

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

#97 - End to end tests

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

#96 - Orbital Visualizer Without RPC

Pull Request - State: closed - Opened by justinmc over 8 years ago - 2 comments

#95 - Geometry Builder Without RPC

Pull Request - State: closed - Opened by justinmc over 8 years ago - 3 comments

#94 - Bond Selection Without RPC

Pull Request - State: closed - Opened by justinmc over 8 years ago - 5 comments

#93 - `mol.calculate()` should ignore cache when energy model parameters change

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

#92 - CASSCF and CASCI with PySCF

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

#91 - STL file export

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

#90 - Global job storage

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

#89 - Atom selections don't work in viewer when drawing less than a complete molecule

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

#88 - Add more DNA helix models

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

#87 - Residue Selection RPC Removal

Pull Request - State: closed - Opened by justinmc over 8 years ago - 4 comments

#86 - Set up autodesk/nbmolviz3d repo

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

#85 - Multiple conformer generation

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

#84 - PyCCC: job creation / copying / submission UI

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

#83 - PyCCC: single-source Python 2/3 support

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

#82 - Support Data-Bound nbmolviz3d

Pull Request - State: closed - Opened by justinmc over 8 years ago - 26 comments

#81 - protein structure unit tests

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

#80 - Unobtrusive notifications for MDT updates and changelogs

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

#79 - Last timestep in Tutorial 2 prints 3 times

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

#78 - Optimize MDT imports

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

#77 - Non-polymeric entities in mmCIF not parsed correctly

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

#76 - Chains and residues should yield in-order iterators over residues and atoms

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

#75 - Chains and residue sequence numbers lost after assigning forcefield

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

#74 - OpenBabel-produced PDB files lack TER records

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

#73 - Chain name clashes prevent joining molecules

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

#72 - Formal charge assignment

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

#71 - Interactive and clickable graphs

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

#70 - EPIC: MDT API usability

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

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