Pinned Repositories
artifacts
posters and presentations
bfdb-jupyter
Jupyter notebook accessing the BioFragment Database (BFDb)
CheMPS2
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
dftd3
S. Grimme's dispersion correction for DFT, Hartree–Fock, and semi-empirical quantum chemical methods
h5cpp
C++17 templates between [stl::vector | armadillo | eigen3 | ublas | blitz++] and HDF5 datasets
mp2d
Dispersion correction for MP2
pylibefp
python wrapper to I. Kaliman's libefp for effective fragment potentials
qcdb
Databases and Interoperability in Quantum Chemistry
QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
loriab's Repositories
loriab/apsw-feedstock
A conda-smithy repository for apsw.
loriab/basis_set_exchange-feedstock
A conda-smithy repository for basis_set_exchange.
loriab/CMakeExtraUtils
Helpful CMake modules for project management and export
loriab/conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
loriab/cppe-feedstock
A conda-smithy repository for cppe.
loriab/CrystaLattE
Set of scripts to automate the calculation of crystal lattice energies.
loriab/einsums
Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.
loriab/einsums-feedstock
A conda-smithy repository for einsums.
loriab/forte
loriab/forte-feedstock
A conda-smithy repository for forte.
loriab/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
loriab/libefp
Parallel implementation of the Effective Fragment Potential Method
loriab/libint
Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
loriab/libint-feedstock
A conda-smithy repository for libint.
loriab/openorbital
Open Orbital Optimizer
loriab/OpenOrbitalOptimizer
Open Orbital Optimizer
loriab/optking
pyOptking: A Python version of the PSI4 geometry optimization program by R.A. King
loriab/paper-figure-tools
Code to auotmatically generate thread tables
loriab/pcmsolver-split-feedstock
A conda-smithy repository for pcmsolver-split.
loriab/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
loriab/psi4-feedstock
A conda-smithy repository for psi4.
loriab/psicode-hugo-website
soon to be replacement for psicode.org
loriab/pymace-feedstock
A conda-smithy repository for pymace.
loriab/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
loriab/qcelemental-feedstock
A conda-smithy repository for qcelemental.
loriab/QCEngine
A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.
loriab/qcengine-feedstock
A conda-smithy repository for qcengine.
loriab/QCManyBody
loriab/qcmanybody-feedstock
A conda-smithy repository for qcmanybody.
loriab/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks