mdanalysis
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MDAnalysis is a Python library to analyze molecular dynamics simulations.
## Expected behavior ## All ASV benchmarks for the latest develop run (see [benchmarks.benchmarks](https://github.com/MDAnalysis/mdanalysis/tree/develop/benchmarks/benchmarks) for the code and the [MDAnalysis/benchmarks](https://github.com/MDAnalysis/benchmarks) repo + the [benchmarks wiki](https://github.com/MDAnalysis/benchmarks/wiki) for more details.) ## Actual...
## Expected behavior ## All ASV benchmarks for the latest develop run (see [benchmarks.benchmarks](https://github.com/MDAnalysis/mdanalysis/tree/develop/benchmarks/benchmarks) for the code and the [MDAnalysis/benchmarks](https://github.com/MDAnalysis/benchmarks) repo + the [benchmarks wiki](https://github.com/MDAnalysis/benchmarks/wiki) for more details.) ## Actual...
## Expected behavior ## All ASV benchmarks for the latest develop run (see [benchmarks.benchmarks](https://github.com/MDAnalysis/mdanalysis/tree/develop/benchmarks/benchmarks) for the code and the [MDAnalysis/benchmarks](https://github.com/MDAnalysis/benchmarks) repo + the [benchmarks wiki](https://github.com/MDAnalysis/benchmarks/wiki) for more details.) ## Actual...
Follow-up on PR #1695, which included initial tests for distance based calculations. The comments noted a few issues * use of core.flags https://github.com/MDAnalysis/mdanalysis/pull/1695#discussion_r148338963 * clear separation of tests with and...
It might be worth considering the use of simple performance benchmarks for the project over time -- I know that [airspeed velocity](https://github.com/spacetelescope/asv/) is commonly used for large python projects and...
Fixes #4563 Changes made in this Pull Request: - Creation of the `SugarSelection` class that allows the selection of sugars through the access of known PDB, CHARMM and GLYCAM abbreviations...
## Is your feature request related to a problem? ## Related to #4827: for MDAnalysis to function with live simulation streams, the `AnalysisBase` must be modified to account for a...
So with #363 we removed guessing of various things in Parsers (ie whilst reading the files) and deferred this guessing to be after Universe init. The guessing now needs to...
#### Summary Dear MDAnalysis community, I would like to propose a new analysis routine that I have developed, `ResidenceTime`, for MDAnalysis. The routine would allow to analyze how long specific...
In numpy 2.0+, the new dtype for strings in numpy are StringDType(). However, I don't believe MDAnalysis support this at all? Consider the following code: ``` import MDAnalysis as mda...