Pinned Repositories
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
GW
nwchem
NWChem: Open Source High-Performance Computational Chemistry
nwchem-dockerfiles
files to create Docker containers
q-e
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
water
Deciphering the Mysteries of Hydrogen Bonding in Water
dmejiar's Repositories
dmejiar/q-e
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
dmejiar/alphafold_singularity
Singularity recipe for AlphaFold
dmejiar/CMakeBuild
dmejiar/GW
dmejiar/nwchem
NWChem: Open Source High-Performance Computational Chemistry
dmejiar/nwchem-dockerfiles
files to create Docker containers
dmejiar/Cyber_Training_Workshop_2023
CyberTraining workshop 2023
dmejiar/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
dmejiar/elpa
A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)
dmejiar/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
dmejiar/forcebalance
Systematic force field optimization.
dmejiar/gau2grid
Fast computation of a gaussian and its derivative on a grid.
dmejiar/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.
dmejiar/git-sync
🔃 A GitHub Action for syncing between two independent repositories using force push
dmejiar/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
dmejiar/mctc-lib
Modular computation tool chain library
dmejiar/Meeko
Interfacing RDKit and AutoDock
dmejiar/multicharge
Electronegativity equilibration model for atomic partial charges
dmejiar/nwchem-singularity
dmejiar/nwchem-wiki
NWChem Documentation
dmejiar/PTMPSI
dmejiar/qed-ci
A repository for qed-configuration interaction methods
dmejiar/simple-dftd3
reimplementation of the DFT-D3 program
dmejiar/TAMM
Tensor Algebra for many-body methods
dmejiar/tblite
Light-weight tight-binding framework
dmejiar/test-drive
The simple testing framework
dmejiar/toml-f
A TOML parser implementation for data serialization and deserialization in Fortran
dmejiar/torsiondrive
Dihedral scanner with wavefront propagation
dmejiar/Tutorials_NWChem
dmejiar/xtb
Semiempirical Extended Tight-Binding Program Package