Hugo MacDermott-Opeskin

icon indicating a website link https://hmacdope.github.io/ icon indicating an email [email protected]

icon company OpenADMET / @omsf icon location Memorial Sloan Kettering Cancer Center icon location Tech Lead @OpenADMET also @asapdiscovery @choderalab

Results 300 comments of Hugo MacDermott-Opeskin

#3500 issue, added optional dtype arg

> Sure, @hmacdope , np. I have also been working on #2046, lib.distances.distance_array() issue, almost done. Any idea if there is any current PR or discussion around it or should...

#3500 issue, added optional dtype arg

The distance array issue no one is working on as far as I know. For openMP some changes were made recently by @RMeli in #3706 and #3728, so some of...

performance benchmarks for dihedral analysis

There are now some benchmarks for `.lib.distances.calc_dihedrals`. Does this close this issue?

[DOCS] Wiki updates general

If it’s out of date and misleading banish it IMO.

Integrate the result of the Distopia project into MDAnalysis

Distopia supports gcc and clang but not MSVC (https://github.com/MDAnalysis/distopia/issues/41), so no windows support as of yet unless done on MinGW or some other trickery. Im imagining an optional dependency so...

Integrate the result of the Distopia project into MDAnalysis

Update on the above Distopia is at 0.1.0 now and is probably ready to be incorporated into MDA. Just currently waiting on a conda recipe to be built conda-forge/staged-recipes#20804

Integrate the result of the Distopia project into MDAnalysis

Thanks to @IAlibay for all the help with CI.

Integrate the result of the Distopia project into MDAnalysis

We now have conda packages! https://github.com/conda-forge/distopia-feedstock

XYZWriter can't append a file

@jaclark5 a bit of discussion required on this, as I (personally) am unsure about the status of appending to existing files in writers. @MDAnalysis/coredevs do any other writers allow appending?...

define method calc_representative() for averages of auxiliary data in the AUXReader

My instinct is to have the default behaviour be a "NumPy-like" behaviour in a base class with an override in each AUXReader for each specific case. However I totally agree...