Ecosyste.ms: Issues

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GitHub / shirtsgroup/foldamers issues and pull requests

#44 - Merging cg_openmm and foldamers (or, revising how it's merged)

Issue - State: closed - Opened by mrshirts over 4 years ago - 4 comments

#40 - Moving the foldamers.py stub file that was messing things up.

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 1 comment

#39 - Decide on a convention for PDB names

Issue - State: closed - Opened by mrshirts over 4 years ago - 2 comments
Labels: For release

#38 - added new function for computing and plotting angle and torsion distributions

Pull Request - State: closed - Opened by cwalker7 over 4 years ago - 7 comments

#37 - General heteropolymer

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 7 comments

#35 - foldamers/foldamers.py causing problems?

Issue - State: closed - Opened by mrshirts over 4 years ago - 2 comments

#34 - Dependency with CG OpenMM

Issue - State: closed - Opened by tlfobe over 4 years ago - 4 comments
Labels: Priority: High, For release

#32 - extra replica added in get_temperature_list

Issue - State: closed - Opened by cwalker7 over 4 years ago - 2 comments

#31 - Update angle and torsion distribution calculators

Issue - State: closed - Opened by cwalker7 over 4 years ago - 2 comments
Labels: Priority: High, For release

#30 - Getting heteropolymers builds working

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 12 comments

#29 - Some changes to make things consistent with the rosetta functional

Pull Request - State: closed - Opened by mrshirts over 4 years ago

#28 - Take 2 on adding CI

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

#27 - adding MolSSI cookiecutter template for CI

Pull Request - State: closed - Opened by tlfobe over 4 years ago

#26 - Adding files that should have been added earlier . . .

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 2 comments

#25 - Discussion of what sort of heteropolymer support we want

Issue - State: closed - Opened by mrshirts over 4 years ago - 7 comments
Labels: Discussion

#22 - Clustering jun15

Pull Request - State: closed - Opened by cwalker7 over 4 years ago - 6 comments

#18 - function for calculating expectation of native contacts

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 2 comments

#17 - New heat capacity function and example

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 3 comments

#16 - Figure out deal with longer sidechain/backbone length lists

Issue - State: open - Opened by mrshirts over 4 years ago - 1 comment
Labels: For release

#14 - A number of changes focused on getting random polymer builds working

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 6 comments

#13 - Validating/checking building new oligomers

Issue - State: closed - Opened by mrshirts over 4 years ago - 2 comments

#12 - Fix CGModel.get_bond_length_from_names

Issue - State: closed - Opened by cwalker7 over 4 years ago - 2 comments

#11 - Simplify cgmodel.py plus some other things

Pull Request - State: closed - Opened by mrshirts over 4 years ago - 2 comments

#10 - Separation of running simulations and analyzing simulations

Issue - State: open - Opened by tlfobe over 4 years ago - 2 comments
Labels: question, Discussion

#7 - Conversion between CGmodel representation and PyRosetta Pose

Issue - State: open - Opened by tlfobe over 4 years ago - 1 comment
Labels: enhancement, help wanted, CG PyRosetta

#6 - Replace msmbuilder clustering with mdtraj clustering

Issue - State: closed - Opened by mrshirts over 4 years ago

#5 - Reformatted with black -l 99

Pull Request - State: closed - Opened by mrshirts over 4 years ago

#4 - Large files in history making it hard to clone

Issue - State: open - Opened by mrshirts almost 5 years ago - 2 comments
Labels: For release

#3 - Outputing replica trajectories from simulation output

Issue - State: open - Opened by covo6734 about 5 years ago
Labels: enhancement, help wanted

#2 - working import w/o PYTHONPATH dependency

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

#1 - My adjustments to rerun timing (merge or don't merge, but FYI)

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