Ecosyste.ms: Issues

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

GitHub / pnnl/isicle issues and pull requests

#40 - Remove openbabel

Pull Request - State: closed - Opened by smcolby 4 months ago

#38 - Problems running isicle under windows 11

Issue - State: open - Opened by steto123 6 months ago - 1 comment

#36 - Incorporate charge handling

Pull Request - State: closed - Opened by smcolby 7 months ago

#35 - Update to rdkit md default

Pull Request - State: closed - Opened by jessbade 7 months ago

#33 - Separate parsers

Pull Request - State: closed - Opened by smcolby 7 months ago

#33 - Separate parsers

Pull Request - State: closed - Opened by smcolby 7 months ago

#32 - Add spin multiplicity method to geometry classes

Issue - State: open - Opened by smcolby 8 months ago

#31 - Reenable attribute propagation from QM result to geometry instance

Pull Request - State: closed - Opened by smcolby 8 months ago

#30 - not ccs calculations

Issue - State: open - Opened by samuelcajahuaringa 8 months ago - 1 comment

#29 - No adduct generation

Issue - State: open - Opened by samuelcajahuaringa 9 months ago - 4 comments

#28 - Parallelizing

Issue - State: closed - Opened by pan0sr 9 months ago - 1 comment

#27 - Geom class error

Issue - State: closed - Opened by pan0sr 9 months ago - 2 comments

#26 - Add ORCA as QM backend

Pull Request - State: closed - Opened by smcolby 9 months ago

#25 - TINKER changes

Issue - State: open - Opened by jessbade 10 months ago

#24 - RDKit MD

Pull Request - State: closed - Opened by jessbade 10 months ago

#23 - Make Boltzmann weighting inputs explicit

Issue - State: open - Opened by jessbade 12 months ago

#21 - Ensure third-party tool environment variable management

Issue - State: open - Opened by smcolby 12 months ago

#20 - Mirror flags:kwargs paradigm for each respective tool

Issue - State: open - Opened by smcolby 12 months ago

#19 - Version change

Pull Request - State: closed - Opened by jessbade about 1 year ago

#18 - install failure, rdkit ModuleNotFoundError

Issue - State: closed - Opened by jessbade about 1 year ago - 2 comments
Labels: bug

#17 - Fix XTB single point optimization functionality

Pull Request - State: closed - Opened by smcolby about 1 year ago

#16 - installing isicle

Issue - State: closed - Opened by samuelcajahuaringa about 1 year ago - 3 comments

#15 - Add method to add implicit hydrogens

Pull Request - State: closed - Opened by smcolby about 1 year ago

#14 - XTBWrapper does not have attribute .xyz

Issue - State: open - Opened by jessbade about 1 year ago - 2 comments
Labels: bug

#13 - Tinker overhaul

Pull Request - State: closed - Opened by jessbade about 1 year ago

#12 - Add adduct ensemble functionality

Pull Request - State: closed - Opened by smcolby over 1 year ago

#11 - Restrict shielding calculations to specified atoms

Issue - State: open - Opened by smcolby over 1 year ago
Labels: bug

#10 - Implement `__repr__` method for relevant classes

Issue - State: open - Opened by smcolby over 1 year ago
Labels: enhancement

#9 - Automatically infer NWChem scratch directory from temporary directory setting

Issue - State: open - Opened by smcolby over 1 year ago
Labels: enhancement

#8 - Geometry Load Equation Missing in Examples File

Issue - State: closed - Opened by weschuler over 1 year ago - 1 comment

#6 - Host name error and unwanted Cascade credentials prompt

Issue - State: closed - Opened by zaid-shekhani over 1 year ago

#5 - Add frequency to default template

Pull Request - State: closed - Opened by jessbade over 1 year ago

#4 - Bade 2023

Pull Request - State: closed - Opened by jessbade over 1 year ago

#3 - Bade 2023

Pull Request - State: closed - Opened by jessbade over 1 year ago

#2 - import syntax for openbabel 3.0

Pull Request - State: closed - Opened by FelicityN almost 5 years ago - 1 comment

#1 - No calculation for adducts possible

Issue - State: closed - Opened by michaelwitting over 5 years ago - 3 comments