Ecosyste.ms: Issues

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

GitHub / patonlab/DBSTEP issues and pull requests

#29 - Bug Fix for 2d Steric Parameters

Pull Request - State: closed - Opened by luchini18 over 1 year ago

#28 - Bug in calculating the 2D descriptors

Issue - State: closed - Opened by xiaoboy185 over 1 year ago - 2 comments

#27 - V1.1.0

Pull Request - State: closed - Opened by luchini18 over 1 year ago

#26 - DBSTEP PyPi/conda not updated

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

#25 - V1.1.0

Pull Request - State: closed - Opened by luchini18 almost 2 years ago

#24 - Slight adjustment to measuring shell volumes

Pull Request - State: closed - Opened by luchini18 over 2 years ago

#23 - change n_jobs to workers for query_ball_point arg

Pull Request - State: closed - Opened by luchini18 over 2 years ago

#22 - TypeError: Unexpected keyword argument {'n_jobs': -1}

Issue - State: closed - Opened by rduke199 over 2 years ago - 3 comments

#21 - Update requirements.txt

Pull Request - State: closed - Opened by luchini18 over 2 years ago

#20 - Update requirements.txt

Pull Request - State: closed - Opened by luchini18 over 2 years ago

#19 - Atom tests

Pull Request - State: closed - Opened by luchini18 over 2 years ago

#18 - Free space of unoccupied grid once it is done being used

Issue - State: open - Opened by tooooby almost 3 years ago
Labels: optimization

#17 - Improve duplicate handling in sterics.occupied

Issue - State: open - Opened by tooooby almost 3 years ago
Labels: optimization

#16 - Only generate points for atoms of interest in volume calculations

Issue - State: open - Opened by tooooby almost 3 years ago
Labels: optimization

#15 - Fixed test to account for spec_atom being replaced instead of removed.

Pull Request - State: closed - Opened by tooooby almost 3 years ago

#14 - Input atom "0" for --atom1 or --atom2 does not throw an error.

Issue - State: closed - Opened by luchini18 almost 3 years ago - 1 comment
Labels: bug

#13 - Fixed bug to allow %Vbur calculations on cube files

Pull Request - State: closed - Opened by tooooby about 3 years ago

#12 - Reformatted and tested rotate_mol

Pull Request - State: closed - Opened by tooooby over 3 years ago

#11 - Added some verification tests

Pull Request - State: closed - Opened by tooooby over 3 years ago

#10 - Fixed _get_spec_atoms and implemented first pytest

Pull Request - State: closed - Opened by tooooby over 3 years ago

#9 - Minor Bug Patches

Pull Request - State: closed - Opened by tooooby over 3 years ago

#8 - Fixed cube file parsing

Pull Request - State: closed - Opened by tooooby over 3 years ago

#7 - Created an Abstract Base Class in parse_data.py

Pull Request - State: closed - Opened by tooooby over 3 years ago

#6 - fixed noH hydrogen removal for cclib, xyz and RDKit parsing

Pull Request - State: closed - Opened by tooooby over 3 years ago

#5 - constants.py and spec atom error handling

Pull Request - State: closed - Opened by tooooby over 3 years ago

#4 - Cleaned some of parse_data.py

Pull Request - State: closed - Opened by tooooby over 3 years ago

#3 - fixed parent directory reference bug

Pull Request - State: closed - Opened by tooooby over 3 years ago

#2 - Additions to README

Issue - State: closed - Opened by bobbypaton about 4 years ago - 1 comment

#1 - Create LICENSE

Pull Request - State: closed - Opened by bobbypaton about 4 years ago