Marcello Sega

icon indicating a website link http://marcello-sega.github.io/ icon indicating an email [email protected]

icon company University College London icon location London, United Kingdom icon location Associate Professor in Molecular Thermodynamics at UCL. I study simple and complex fluid interfaces

Results 22 issues of Marcello Sega

TODO: add a test for multiple interface initialization

see #310 & #311

add examples / testcases

Feel free to add to this list: - [x] document `group.clusters` and `group.sides` (Marcello) - [ ] add scaling of other algorithms (Marcello) - [ ] make a more visible...

help wanted

handling args in Position()

If a universe is passed, as in other observables, crashes instead of bypassing it. Same for Velocity() & Force()

implement Willard Chandler non-cubic grid

provide a unified api for all meshes in the code

cherry-pick fixed

Update README.md

Contact angle observable reimplemented

* implementation of instantaneous contact angles and other geometrical parameters * implementation of ellipsoidal linear and nonlinear fitting, with resolution of contact line location and contact angle function * new...

Issue with zero-radius atoms

In case one or more atoms are buried within the excluded volume of another one the GITIM algorithm does not behave as one would expect. The typical case is hydrogen...

changes in MDA's guessers

Triggered by MDAKits https://github.com/MDAnalysis/MDAKits/issues/217