dmejiar Goto Github PK
Name: Daniel Mejia-Rodriguez
Type: User
Company: Pacific Northwest National Laboratory
Daniel Mejia-Rodriguez's Projects
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
accdb
A Computational Chemistry DataBase
alphafold_singularity
Singularity recipe for AlphaFold
basis_set_exchange
A repository for quantum chemistry basis sets
cmakebuild
covid
cyber_training_workshop_2023
CyberTraining workshop 2023
dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
elpa
A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)
exchcxx
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
forcebalance
Systematic force field optimization.
ga
Partitioned Global Address Space (PGAS) library for distributed arrays
gauxc
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
gfcc
Green’s Function Coupled Cluster Library
gw
gw-approximation
Reference implementation of GW
gw100
GW100 data repository and post processing tools
mctc-lib
Modular computation tool chain library
meeko
Interfacing RDKit and AutoDock
multicharge
Electronegativity equilibration model for atomic partial charges
nwchem
NWChem: Open Source High-Performance Computational Chemistry
nwchem-dockerfiles
files to create Docker containers
nwchem-singularity
nwchem-wiki
NWChem Documentation
profess
PRinceton Orbital-Free Electronic Structure Software
ptmpsi
q-e
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
qed-ci
A repository for qed-configuration interaction methods
quadratures
codes to build rotationally invariant quadratures
simint-generator
Code generator for simint vectorized integrals
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