Alex Buccheri's repositories
QcoreUtils
Utilities for generating entos Qcore input files and app tests, with the current focus on periodic xTB
Fortran_unit_testing
Example builds for fortran unit testing frameworks
isdf_fortran
Interpolative Separable Density Fitting Prototyping in Fortran
ProgrammingProjects
C++ Programming Tutorial in Chemistry
python_cookie_cutter
Python Project Template (based on personal taste)
dftbplus
DFTB+ general package for performing fast atomistic simulations
excitingworkflow
excitingworkflow prototype
mpilib20
Fortran wrappers for MPI
blas_wrapping
Test interface wrapping of BLAS using assumed-rank.
cmake-externalproject-example
An example of CMake's ExternalProject
custom_gpt2
Implementation of GPT2, as described by [Andrej Karpathy](https://www.youtube.com/watch?v=kCc8FmEb1nY&t=638s)
fortran_json
Example build and usage of Jacob Williams' JSON parser for fortran
fortran_kmeans
KMeans implementations in fortran
hartree_fock
Hartree-Fock demonstrator code
isdf_prototypes
Prototype code for Interoperable Separable Density Fitting (ISDF) of 2-e Integrals
isdf_prototyping
Prototyping ISDF Implementations for 2-electron Integrals
kerker_testing
Simple application of preconditioning in real and reciprocal space
miniapp_skeleton
Build and linking for common library kernels. from fortran
mpi_snippets
Fortran MPI snippets for prototyping and personal reference
oct_flow
Octopus Workflow Prototype
octopus-aiida-plugin
Octopus AIIDA plugin Development
periodicXTBworkflows
Workflows and data analysis accompanying the paper "Periodic GFN1-xTB Tight-Binding: A Generalised Ewald Partitioning Scheme for the Klopman-Ohno Function"
python
My python modules and scripts
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
wp_benchmarks
WP2 Benchmarks