mdanalysis

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PDB guesser

4

## Is your feature request related to a problem? ## as part of my gsoc project, I'm working on implementing a PDB-aware guesser to have a more accurate and reliable...

aya9aladdin

Fixed lockfile check when using a Docker read-only filesystem

6

Fixes # Changes made in this Pull Request: - Added OSError in addition to PermissionError PR Checklist ------------ - [ ] Tests? - [ ] Docs? - [ ] CHANGELOG...

jfennick

3.0 release of MDAnalysis

5

This is the meta issue for the 3.0 release of MDAnalysis. The target date will be a year from the ideal release date of v2.3.0 (which we will release early):...

IAlibay

Just from a very cursory look, I can't seem to see pep8speaks entries in most of the latest PRs here. Is it somehow deactivated?

IAlibay

XYZWriter can't append a file

17

## Expected behavior ## - Append to an XYZ file ## Actual behavior ## - The write mode is restricted to "wr" ## Code to reproduce the behavior ## ```...

jaclark5

[WIP] NumPy AuxReader

1

Fixes #3750 This is very much a work in progress, so far only the very barest of skeletons is present. PR Checklist ------------ - [ ] Tests? - [ ]...

BFedder

[DOCS] Wiki updates general

6

## Is your feature request related to a problem? ## The wiki is getting a little bit out of date in some respects and I think its probably a good...

hmacdope

Updated XYZwriter to allow file mode

1

Fixes #3836 Changes made in this Pull Request: - Add key word argument to XYZWriter to allow users to specify the mode with which to open an XYZ file (default...

jaclark5

Make networkx an optional dep?

4

Networkx is solely used by a single analysis module (leaflet.py). It may make sense to make this an optional dependency?

IAlibay

LAMMPS dump file unwrap trajectory and import velocities and forces

3

## Is your feature request related to a problem? ## LAMMPS trajectories can be written in two way, (1) xu yu zu in dump to allow diffusion coefficients to be...

jaclark5