RMeli

Research Software Engineer @eth-cscs | Core Developer @MDAnalysis | Editor @openjournals

@eth-cscsZurich, Switzerland

Pinned Repositories

DLA-Future
DLA-Future
Language:C++53 14 34612
gnina
A deep learning framework for molecular docking
Language:C++568 29 195140
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Language:Python1.2k 41 2.2k637
aescore
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Language:Python5 3 613
code-snippets
Code snippets for different tasks and projects
Language:Jupyter Notebook30
gnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular docking
Language:Python54 3 194
gsoc19
☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️
Language:Jupyter Notebook5 3 15
Hartree-Fock
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Language:Fortran32 4 016
irc
Transfrormation between Cartesian coordinates and redundant internal coordinates
Language:C++21 4 347
spyrmsd
📐 Symmetry-corrected RMSD in Python
Language:Python75 7 487

RMeli's Repositories

RMeli/spyrmsd
📐 Symmetry-corrected RMSD in Python
Language:Python75 7 487
RMeli/spyrmsdkit
MDAnalysis Kit (MDAKit) for SPyRMSD
Language:Python1 2 1
RMeli/alps-uenv
Recipes for software stacks on Alps vClusters.
Language:Python1 0
RMeli/COSMA
Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm
Language:C++1 0
RMeli/COSTA
Distributed Communication-Optimal Shuffle and Transpose Algorithm
RMeli/cp2k
Quantum chemistry and solid state physics software package
Language:Fortran1 1
RMeli/cpp-playground
2 0
RMeli/CSCS-envs
Language:Shell2 0
RMeli/dbcsr
DBCSR: Distributed Block Compressed Sparse Row matrix library
Language:Fortran1 0
RMeli/distopia
SIMD instructions for faster distance calculations.
Language:C++0 0
RMeli/DLA-Future
Distributed Linear Algebra with Future
Language:C++1 0
RMeli/DLA-Future-Fortran
Fortran interface for DLA-Future
Language:Fortran
RMeli/dotfiles
Language:Lua3 0
RMeli/explorations
Language:Python2 0
RMeli/fortran-playground
Fortran playground
Language:Fortran2 0
RMeli/HPCpp
Experiments with C++ for HPC and collection of C++ benchmarks.
Language:C++2 0
RMeli/LUMI-EasyBuild-contrib
A repository for contributed EasyConfig files that LUMI users can install at their own discretion or use as a starting base for their own build recipes.
RMeli/MDAKits
The MDAnalysis Toolkits Registry
RMeli/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Language:Python2 01
RMeli/my-spack
Spack environments
Language:Python2 0
RMeli/pika
Language:C++1 0
RMeli/qmk_firmware
Open-source keyboard firmware for Atmel AVR and Arm USB families
Language:C1 0
RMeli/qmk_userspace
RMeli userspace for the open-source QMK keyboard firmware.
Language:C1 0
RMeli/spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
Language:Python1 0
RMeli/spack-stack-alps
Spack Stacks for CSCS' Alps
Language:Python2 0
RMeli/spyrmsd-feedstock
A conda-smithy repository for spyrmsd.
RMeli/sshservice-cli
Language:Shell1 0
RMeli/stackinator
Language:Python1 0
RMeli/uenv
Language:Python1 0
RMeli/UserGuide
User Guide for MDAnalysis (GSoD Project)
Language:Python2 0