Skip to content

MDAnalysis select_atoms function only accepts water in versions 2.9 and above #118

@harryswift01

Description

@harryswift01

Currently within MDAnalysis there is a function select_atoms that will select certain atoms from the MDAnalysis universe, as of v.2.9 a new feature was introduced which allowed users to use water as a keyword within the select_atoms functions. In the current setup of CodeEntropy within the pyproject.toml we allow versions: 2.7, 2.8 and 2.9 but with the new waterEntropy #104 integration using the keyword water within the select_atoms will cause erorrs for users who do not use MDAnalysis version 2.9 or above. I propose we enforce the use of MDAnalysis of version 2.9 and above to avoid any conflicts and messy workarounds within CodeEntropy

Metadata

Metadata

Assignees

Labels

No labels
No labels

Type

Projects

No projects

Milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions