peterspackman
Research Fellow in the Computational Materials and Minerals group @ Curtin University
Curtin UniversityPerth, Western Australia
Pinned Repositories
tonto
for Quantum Crystallography
chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
crystalexplorer
Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more
occ
Open Computational Chemistry in C++
python-dftd3
Python wrapper around fortran dftd3 library
qcpy
Automation of quantum chemistry programs via python
quickhull
C++ implementation of the 3D QuickHull algorithm using Eigen
sbf
Simple binary format, designed to be a small dependency enabling quick ‘cross-platform’ transport between C, C++ and Fortran
peterspackman's Repositories
peterspackman/chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
peterspackman/occ
Open Computational Chemistry in C++
peterspackman/crystalexplorer
Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more
peterspackman/sbf
Simple binary format, designed to be a small dependency enabling quick ‘cross-platform’ transport between C, C++ and Fortran
peterspackman/python-dftd3
Python wrapper around fortran dftd3 library
peterspackman/qcpy
Automation of quantum chemistry programs via python
peterspackman/hsqc
haskell ab-initio quantum chemistry
peterspackman/hstools
Spherical harmonic shape descriptors for molecular isosurfaces
peterspackman/tblite
Light-weight tight-binding framework
peterspackman/crystalexplorer-scripts
Useful scripts in conjunction with CrystalExplorer
peterspackman/quickhull
C++ implementation of the 3D QuickHull algorithm using Eigen
peterspackman/blog
peterspackman/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
peterspackman/clew
The OpenCL Extension Wrangler Library
peterspackman/cpp-d4
C++ port of DFT-D4
peterspackman/dotfiles
peterspackman/kickstart-modular.nvim
A launch point for your personal nvim configuration
peterspackman/libecpint
A C++ library for the efficient evaluation of integrals over effective core potentials.
peterspackman/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
peterspackman/sbf-cpp
SBF for c++
peterspackman/scnlib
scanf for modern C++
peterspackman/shtns-feedstock
A conda-smithy repository for shtns.
peterspackman/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
peterspackman/steinhardt_f90
Fortran port of legendre polynomial, spherical harmonics, wigner3j and steinhardt parameters