Md analysis version update #138
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Pull Request Test Coverage Report for Build 12279327729Details
💛 - Coveralls |
ladinesa
reviewed
Dec 4, 2024
ladinesa
reviewed
Dec 4, 2024
ladinesa
reviewed
Dec 4, 2024
ladinesa
reviewed
Dec 4, 2024
ladinesa
reviewed
Dec 4, 2024
JFRudzinski
approved these changes
Dec 11, 2024
atomisticparsers/gromacs/parser.py
Outdated
| @@ -397,6 +396,7 @@ def get_force_field_parameters(self, gromacs_version: str = None) -> List[Dict]: | |||
| ) | |||
| return [] | |||
| gromacs_version = gromacs_version.split('.')[0] if gromacs_version else None | |||
| # ! This warning does not get triggered, why? | |||
There was a problem hiding this comment.
Can we try to address this comment before merging? Is the version actually "2024" or it's something like "2024.1".
If it's necessary to leave the comment then at least add some info so it is clear what exactly what context the comment is referrring
There was a problem hiding this comment.
No, this is an old comment. An earlier error prevented the code from reaching this check at some point. I removed the comment now.
Bernadette-Mohr
commented
Dec 11, 2024
atomisticparsers/gromacs/parser.py
Outdated
| @@ -397,6 +396,7 @@ def get_force_field_parameters(self, gromacs_version: str = None) -> List[Dict]: | |||
| ) | |||
| return [] | |||
| gromacs_version = gromacs_version.split('.')[0] if gromacs_version else None | |||
| # ! This warning does not get triggered, why? | |||
There was a problem hiding this comment.
No, this is an old comment. An earlier error prevented the code from reaching this check at some point. I removed the comment now.
ladinesa
approved these changes
Dec 11, 2024
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Update
MDAnalysisto2.8.0to supportGromacs 2024. Relax Python dependency becauseMDAnalysis 2.8.0requiresPython >= 3.10, butnomad-labsupportsPython >= 3.9.