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hmacdope/README.md

Hi there, I'm Hugo MacDermott-Opeskin! 👋

I'm a postdoctoral researcher at the Australian National University working at the interface of molecular simulation, biophysics, and high performance computing.

  • 😄 Pronouns: he/him.
  • 📫 How to reach me: send me a message on Twitter.
  • 🔭 I’m currently working on a bunch of cool stuff with the MDAnalysis team!

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hmacdope's Github Stats

Pinned

  1. distopia Public

    Forked from MDAnalysis/distopia

    trying out SSE instructions for faster distance calculations

    C++

  2. Forked from MDAnalysis/MDAnalysis.github.io

    MDAnalysis home page mdanalysis.org as GitHub pages.

    CSS

  3. mdanalysis Public

    Forked from MDAnalysis/mdanalysis

    MDAnalysis is a Python library to analyze molecular dynamics trajectories.

    Python

  4. Ruby

  5. pytng Public

    Forked from MDAnalysis/pytng

    Python bindings for TNG file format

    C 1

  6. Periodic boundary respecting N_OF_BONDS collective variable for use with the AMBER NFE free energy code

    Fortran

787 contributions in the last year

Aug Sep Oct Nov Dec Jan Feb Mar Apr May Jun Jul Aug Mon Wed Fri
Activity overview
Contributed to MDAnalysis/mdanalysis, MDAnalysis/distopia, hmacdope/Carbamide_uncouplers and 43 other repositories

Contribution activity

August 2022

Created 1 repository

Created a pull request in MDAnalysis/mdanalysis that received 24 comments

Add a reader for TNG files using pytng

Fixes #3237 This PR adds functionality for reading TNG files using pytng (finally). 😄 The limitations of reading a TNG file using pytng are also cl…

+1,723 −0 24 comments
Opened 2 other pull requests in 2 repositories
MDAnalysis/mdanalysis 1 open
nci900/AI-ML-Applications-on-Gadi_Parallel-Python 1 merged
Reviewed 5 pull requests in 2 repositories

Created an issue in MDAnalysis/pytng that received 4 comments

data frames attribute does not appear to work for all files.

the FileIterator.n_data_frames attr doesn't appear to work for a trajectory that has gone through TRJCONV

4 comments
16 contributions in private repositories Aug 1 – Aug 16

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