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CCP-NC
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soprano
Soprano - a Python library to crack crystals!
https://ccp-nc.github.io/soprano/
GNU Lesser General Public License v3.0
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Problem with order in write_spinsys function
#29
carlosbornes
closed
2 weeks ago
1
Update simpson.py
#28
carlosbornes
closed
2 weeks ago
1
[CLI] Better handling of file type errors
#27
jkshenton
closed
1 month ago
0
Add soprano CLI
#26
jkshenton
closed
1 month ago
0
NMR Euler angles and conventions
#25
jkshenton
closed
4 months ago
0
merge main branch into defect_generators
#24
jkshenton
closed
1 year ago
0
requirements.txt out of date
#23
jkshenton
closed
4 months ago
1
Defect generators: new max_attempts & random flag
#22
jkshenton
closed
1 year ago
0
Isotope data overhaul
#21
jkshenton
opened
1 year ago
3
Avoiding exceptions in command line interface
#20
dch0ph
closed
1 month ago
1
Magrespython scripts - setup.py tweaks
#19
dch0ph
closed
1 year ago
0
[docs] updated config to show class docstrings
#18
jkshenton
closed
2 years ago
0
[DOCS] initial migration to jupyterbook
#17
jkshenton
closed
2 years ago
0
Command line interface
#16
jkshenton
opened
2 years ago
0
add support for standard machine-learning-type descriptors?
#15
jkshenton
opened
2 years ago
4
Add a proper method for matching similar structures with possibly differently ordered ions
#14
stur86
closed
3 years ago
1
By default, suppress ASE warnings in save tree and load tree
#13
lauramurgatroyd
closed
3 years ago
0
Fix printing of warning message
#12
lauramurgatroyd
closed
3 years ago
0
Update load_tree to give an error message if any structures can't be …
#11
lauramurgatroyd
closed
3 years ago
0
Added EFGQuadrupolarProduct class to efg.py.
#10
davedavemckay
closed
4 years ago
4
License files
#9
davedavemckay
closed
5 years ago
1
Add NH3 and CH3 NMR averaging script
#8
stur86
closed
5 years ago
1
Typo: `=` changed for `==`
#7
cotsog
closed
3 years ago
0
Add support for J couplings in NMR module
#6
stur86
opened
6 years ago
0
Add high level property for "site label"
#5
samueljackson92
closed
6 years ago
1
defectGen test occasionally fails
#4
stur86
closed
6 years ago
0
Add BondGraph property
#3
samueljackson92
closed
6 years ago
0
Mapping with the principal_components option used explicitly fails
#2
stur86
closed
6 years ago
0
Enable more selection options for the bond_order_pars gene
#1
stur86
closed
6 years ago
0