Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / jthorton/qubekitdev issues and pull requests

#79 - Running will now skip onetep in bulk

Pull Request - State: closed - Opened by jthorton over 5 years ago

#78 - Geometric with qcengine; travis CI

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#77 - Added skip options in commands; started with qcengine

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#76 - Changed pickling method; removed old code; documented changes to inpu…

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago - 1 comment

#75 - Working run file; logging tweaks; TODO cleanup

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#74 - Run rewrite

Pull Request - State: closed - Opened by jthorton over 5 years ago - 1 comment

#73 - Tidy TODOs and suppress some errors in inspector

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago - 1 comment

#71 - Simplify imports; remove old code; refactoring

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago - 1 comment

#70 - notebook update

Pull Request - State: closed - Opened by jthorton over 5 years ago

#69 - ProteinTools added and example notebooks

Pull Request - State: closed - Opened by jthorton over 5 years ago

#68 - Simplified logging; better file walking and improved decorators

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago - 1 comment

#67 - Fixed run file navigation; removed old code; fixed molecule.molecule …

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago - 1 comment

#67 - Fixed run file navigation; removed old code; fixed molecule.molecule …

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago - 1 comment

#66 - Torsions again

Pull Request - State: closed - Opened by jthorton over 5 years ago - 1 comment

#66 - Torsions again

Pull Request - State: closed - Opened by jthorton over 5 years ago - 1 comment

#65 - Torsion drive in work flow, onetep engine added, symmetry done

Pull Request - State: closed - Opened by jthorton over 5 years ago - 2 comments

#64 - Conda and pip install documentation info

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#63 - minimal conda setup

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#62 - conda yaml remove dependencies

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#61 - Conda and pip additions and fixes. meta, environment and manifest

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#60 - Convex hull additions; formatting; error handling.

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#59 - Protein update and torsion progress

Pull Request - State: closed - Opened by jthorton over 5 years ago

#57 - Protein additions and conda build

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#54 - Beginning protein file; reading protein pdbs; param tweaks

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#53 - one line fix

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#52 - streamlined parametrisation and xml creation

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#51 - Added special case for Mod Sem method

Pull Request - State: closed - Opened by CRingrose94 over 5 years ago

#49 - L-J polar Hydrogen fixes

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#48 - LJ Units fixing

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#47 - L-J fixes and documentation clarifications

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#46 - Calculate L-J from ONETEP files; fixed file reading in engines

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#45 - Consistency tweaks to main engine modules

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#44 - Simplified bulk analyses; temporarily disabled polar Hs; cleanup of o…

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#43 - Assertion checking, documentation, clean-up.

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#42 - Fix torsion update. Changed configs, improved exception handling and …

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#41 - Torsion update

Pull Request - State: closed - Opened by jthorton almost 6 years ago

#40 - Torsion scanner and optimizer first draft done

Pull Request - State: closed - Opened by jthorton almost 6 years ago

#39 - pickle fixes

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#38 - xyz and symmetry additions with some added documentation for -end/-re…

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#37 - Pickling for bulk runs using csv for start/end markers

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#36 - Pickling for single runs. Works with smiles, pdbs -restart -end comma…

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#35 - Imports fixes; improved exception handling; better logging; ligand/pa…

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#34 - Config files allow QUBEKit to be used from anywhere on the pc, setup …

Pull Request - State: closed - Opened by jthorton almost 6 years ago

#33 - Print ligand

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#32 - Exception decorators and logging

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#31 - Torsions

Pull Request - State: closed - Opened by jthorton almost 6 years ago

#30 - Pickle method added to ligand, unpickle added to helpers.

Pull Request - State: closed - Opened by jthorton almost 6 years ago

#29 - High Throughput fixes (proper csv handling); extended documentation; …

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#28 - High Throughput; config changes; documentation additions; general fixes.

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#27 - Modified Seminario: Class based, massive fixes and speed-ups.

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#26 - Antechamber class finished and Ligpargen xml input now works

Pull Request - State: closed - Opened by jthorton almost 6 years ago

#25 - Mod Sem changes, Lennard-Jones polar Hydrogens, run classes

Pull Request - State: closed - Opened by CRingrose94 almost 6 years ago

#24 - Lennard Jones additions polar redistribution, run file rewrite

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#23 - Parameterise2

Pull Request - State: closed - Opened by jthorton about 6 years ago

#22 - Parameterise

Pull Request - State: closed - Opened by jthorton about 6 years ago

#21 - Parameters can be obtained using the OpenFF class now and will be sto…

Pull Request - State: closed - Opened by jthorton about 6 years ago

#20 - Parameters can be obtained using the OpenFF class now and will be sto…

Pull Request - State: closed - Opened by jthorton about 6 years ago

#18 - New test files

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#17 - L-J param file

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#16 - Seminario agrees with g09 results. Geometric update that now accepts …

Pull Request - State: closed - Opened by jthorton about 6 years ago

#15 - Seminario works on g09 output files. Convergence not tight enough in …

Pull Request - State: closed - Opened by jthorton about 6 years ago

#14 - Conflict resolution

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#13 - Seminario method works for methane hessian to small for ethane.

Pull Request - State: closed - Opened by jthorton about 6 years ago

#12 - Fixed logging; added symmetry check for hessian

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#11 - Seminario method accepts the molecule object!

Pull Request - State: closed - Opened by jthorton about 6 years ago

#10 - Run file ordering and smiles optimisation.

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#9 - Logging

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#8 - Bonds and angles

Pull Request - State: closed - Opened by jthorton about 6 years ago

#7 - Class decorator

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#6 - Ligand update

Pull Request - State: closed - Opened by jthorton about 6 years ago

#5 - Engine

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#4 - Charges

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#3 - Bondscube

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#2 - Bondscube

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago

#1 - removed comment

Pull Request - State: closed - Opened by CRingrose94 about 6 years ago