JorgeG94

Research Fellow @ Australian National University Ph.D. Iowa State University. High Performance Quantum Chemistry

@gms-bbg Canberra, Australia

Pinned Repositories

cif2json
Make an exess input file (json) from a cif file.
Language:Python0 0 00
Clebsch-Gordan
Simple program to calculate the Clebsch-Gordan coefficients
Language:Fortran2 1 02
fortran-legacy-tools
Three tools to deal with Fortran code: fixed to free source form converter, upper- to lowercase converter, formatter for variable declarations
Language:Python1 0 00
fortran_cmake_hello
Simple progressive lessons on using CMake to build Fortran projects
Language:CMake1 1 00
gpu-fortran
A frankenstein
Language:CMake10
gpu_blas_performance
Tool to test dgemm performance using GPU blas libraries
Language:C++2 1 00
guess_basis_and_stuff
A C++ and HDF5 based basis set reader, guess reader and json parser for them
Language:Julia1 4 00
HFSzaboOstlund
Hartree-Fock program as showed by Szabo and Ostlund in Modern Quantum Chemistry
Language:Fortran8 1 11
parley_exess
A simple python script that will transform xyz to exess json input format and viceversa
Language:Python00
roofline_plot
Simple Roofline Plotting
Language:Python3 2 02

JorgeG94's Repositories

JorgeG94/Clebsch-Gordan
Simple program to calculate the Clebsch-Gordan coefficients
Language:Fortran2 1 02
JorgeG94/gpu_blas_performance
Tool to test dgemm performance using GPU blas libraries
Language:C++2 1 00
JorgeG94/fortran-legacy-tools
Three tools to deal with Fortran code: fixed to free source form converter, upper- to lowercase converter, formatter for variable declarations
Language:Python1 0 00
JorgeG94/fortran_cmake_hello
Simple progressive lessons on using CMake to build Fortran projects
Language:CMake1 1 00
JorgeG94/gpu-fortran
A frankenstein
Language:CMake10
JorgeG94/aaa
0 1 00
JorgeG94/cif2json
Make an exess input file (json) from a cif file.
Language:Python0 0 00
JorgeG94/fortran_unit_test
Minimalistic fortran unit tests using CMake and CTest
Language:CMake0 0 00
JorgeG94/jorge-docs
Language:Python0 1 00
JorgeG94/parley_exess
A simple python script that will transform xyz to exess json input format and viceversa
Language:Python00
JorgeG94/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
Language:C++
JorgeG94/f_md
A test for MD simulations
Language:Fortran
JorgeG94/fortran_offload
A simple reproducible of a bug in the FPM
Language:Fortran
JorgeG94/fpm
Fortran Package Manager (fpm)
JorgeG94/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.
Language:C++
JorgeG94/hipfort
Fortran interfaces for ROCm libraries
Language:Fortran
JorgeG94/how_to_gpu
Language:Cuda1 0
JorgeG94/json-fortran
A Modern Fortran JSON API
JorgeG94/libcint
general GTO integrals for quantum chemistry
JorgeG94/libdlfind
libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library
Language:Fortran0 0
JorgeG94/libxc-tests
LIBXC inputs and validation files for GAMESS testing
Language:Python
JorgeG94/node_hour_calculator
A tool to calculate node hour budgets for random grants
Language:Python
JorgeG94/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
JorgeG94/rtatblas
Run-time auto tuning framework for BLAS routines
Language:C++0 0
JorgeG94/stdlib
Fortran Standard Library
Language:Fortran
JorgeG94/ttb
Tensor Toolbox for Modern Fortran
Language:Fortran
JorgeG94/vapaa
A standalone implementation of the MPI Fortran 2018 module
JorgeG94/webpage
New Fortran webpage
Language:Python
JorgeG94/wxmacmolplt
wxMacMolPlt is a graphical user interface principally for the GAMESS program
Language:C++0 0
JorgeG94/x23-cif
The CIF files for the x23 dataset
1 0