Open Issues Need Help
View All on GitHubhttps://pypi.org/project/pmarlo/
AI Summary: This issue proposes creating a benchmark to evaluate and compare the project's methods or workflows against other existing solutions. The goal is to demonstrate the relevance and effectiveness of the current approaches in specific functions or tasks, thereby making them more useful.
https://pypi.org/project/pmarlo/
AI Summary: This issue proposes a refactor of the demultiplexing feature, which is currently unreliable and causes freezes due to machine specifications. The primary areas for improvement include optimizing memory management by avoiding loading entire trajectories at once and utilizing intermediate objects for processing.
https://pypi.org/project/pmarlo/
AI Summary: This enhancement issue proposes adding an argument to specify the type of Replica Exchange Molecular Dynamics (REMD) swap. Currently, there is no implementation or selection mechanism for REST2/H-REMD, and this task aims to introduce the necessary argument and initial logic to support these types.
https://pypi.org/project/pmarlo/