Pinned Repositories
alphafold
Open source code for AlphaFold.
alphafold_singularity
Singularity recipe for AlphaFold
archivedforum
Archive forum postings from the old NWChem website
atomistic-software
Tracking citations of atomistic simulation engines
GW-approximation
Reference implementation of GW
nwchem-singularity
openmm-singularity
singularity recipe for openmm
simint-generator
Code generator for simint vectorized integrals
SOAPify
System analysis with soap fingerprints
venus-nwchem
edoapra's Repositories
edoapra/venus-nwchem
edoapra/nwchem-singularity
edoapra/openmm-singularity
singularity recipe for openmm
edoapra/simint-generator
Code generator for simint vectorized integrals
edoapra/alphafold_singularity
Singularity recipe for AlphaFold
edoapra/ddmd
Local implementation of DeepDriveMD
edoapra/debichem-team
edoapra/docker2ghcrio
push docker images to ghcr.io
edoapra/doi2bib
Small CLI to get a bibtex entry from a DOI, an arXiv ID or a PubMed ID
edoapra/elpa
A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)
edoapra/exachem
Open Source Exascale Computational Chemistry Software
edoapra/exachem-container-images
Files to create containers
edoapra/ga
Partitioned Global Address Space (PGAS) library for distributed arrays
edoapra/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
edoapra/homebrew-core
🍻 Default formulae for the missing package manager for macOS
edoapra/nixpkgs
Nix Packages collection & NixOS
edoapra/nwchem
NWChem: Open Source High-Performance Computational Chemistry
edoapra/nwchem-dockerfiles
files to create Docker containers
edoapra/nwchem-feedstock
A conda-smithy repository for nwchem.
edoapra/nwchem-selfhosted
updates for nwchem selfhosted github actions
edoapra/nwchem_and_crest
edoapra/openfold
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
edoapra/python-decora
Python module for controlling Leviton Decora switches
edoapra/quantum-docs
Public repo for /azure/quantum documentation. For private repo, see quantum-docs-private (MS FTE only)
edoapra/r-container-images
Container images for R
edoapra/tahoma-images
tahoma images
edoapra/TAMM
Tensor Algebra for many-body methods
edoapra/TENSOAP
Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
edoapra/trinityrnaseq
Trinity RNA-Seq de novo transcriptome assembly
edoapra/wipe-cache
GitHub action to wipe actions caches (created with actions/cache).