CCP-NC/soprano issues and pull requests

#25 - NMR Euler angles and conventions

Pull Request - State: closed - Opened by jkshenton 3 months ago

#24 - merge main branch into defect_generators

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

#23 - requirements.txt out of date

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

#22 - Defect generators: new max_attempts & random flag

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

#21 - Isotope data overhaul

Issue - State: open - Opened by jkshenton over 1 year ago - 3 comments
Labels: good first issue

#20 - Avoiding exceptions in command line interface

Issue - State: open - Opened by dch0ph over 1 year ago

#19 - Magrespython scripts - setup.py tweaks

Pull Request - State: closed - Opened by dch0ph over 1 year ago

#18 - [docs] updated config to show class docstrings

Pull Request - State: closed - Opened by jkshenton about 2 years ago

#17 - [DOCS] initial migration to jupyterbook

Pull Request - State: closed - Opened by jkshenton about 2 years ago

#16 - Command line interface

Issue - State: open - Opened by jkshenton about 2 years ago

#15 - add support for standard machine-learning-type descriptors?

Issue - State: open - Opened by jkshenton almost 3 years ago - 4 comments

#14 - Add a proper method for matching similar structures with possibly differently ordered ions

Issue - State: closed - Opened by stur86 almost 3 years ago - 1 comment

#13 - By default, suppress ASE warnings in save tree and load tree

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

#12 - Fix printing of warning message

Pull Request - State: closed - Opened by lauramurgatroyd almost 4 years ago

#11 - Update load_tree to give an error message if any structures can't be …

Pull Request - State: closed - Opened by lauramurgatroyd almost 4 years ago

#10 - Added EFGQuadrupolarProduct class to efg.py.

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

#9 - License files

Issue - State: closed - Opened by davedavemckay over 5 years ago - 1 comment

#8 - Add NH3 and CH3 NMR averaging script

Issue - State: closed - Opened by stur86 almost 6 years ago - 1 comment

#7 - Typo: `=` changed for `==`

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

#6 - Add support for J couplings in NMR module

Issue - State: open - Opened by stur86 over 6 years ago
Labels: enhancement

#5 - Add high level property for "site label"

Issue - State: closed - Opened by samueljackson92 over 6 years ago - 1 comment
Labels: enhancement

#4 - defectGen test occasionally fails

Issue - State: closed - Opened by stur86 over 6 years ago
Labels: bug

#3 - Add BondGraph property

Pull Request - State: closed - Opened by samueljackson92 over 6 years ago

#2 - Mapping with the principal_components option used explicitly fails