ISISNeutronMuon / ISISNeutronMuon/MDMC
Deepcopy Molecule results in different interaction order in Atom
Open
bug
P2
- Dominant language
- Python
- Stars
- 4
- Forks
- 0
- Avg merge
- 2d 4h
- Merged PRs (30d)
- 5
Description
A deepcopy of a Molecule assigns the interactions to its atoms based on the order of the interactions in the molecule, not the order of the interactions in the atom. This means that the order of the interactions in the new atom might not be the same as in the old atom, leading to:
```
>>> old_atom.interactions == new_atom.interactions
False
>>> sorted(old_atom.interactions) == sorted(new_atom.interactions)
True
```
Contributor guide
No contributing guide indexed for this repository
Assessment
This issue has not been assessed yet.