tapplencourt Goto Github PK

3dmlbe20_testset_cli

"we tested and compared the performance of standard methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available, as collected in a database called 3dMLBE20."

advanced-markdown

Learn about advanced markdown techniques

balancepoint

Implementation of balencing technique for data-flow code.

bats-core

Bash Automated Testing System

boxnote-converter

emsl_basis_set_exchange_local

Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.

ezfio

The Easy Fortran I/O library generator

f77_zmq

Fortran binding for ZeroMQ

fgpu

g2_testset_cli

All the info on the G2 Test set (Geometries, Energies, zpe, and so on)

gemini

Gemini is a modern LaTex beamerposter theme 🖼

genisatools

genregistervis

gpu_ipc_handle

hlpeak

intelgenbench

Intel Integrated Graphic Benchmarking Suite

irpc

irpf90

IRPF90 is a Fortran90 preprocessor written in Python for programming using the Implicit Reference to Parameters (IRP) method. It simplifies the development of large fortran codes in the field of scientific high performance computing.

irpy

Coherence of Nested Lazy Properties aka How to use Implicit Reference Parameter paradigm in Python

level-zero-tests

oneAPI Level Zero Conformance & Performance test content

llvm-test-suite

metababel

YAML to Babeltrace 2 Component "compiler-compiler"

mimalloc

mimalloc is a compact general purpose allocator with excellent performance.

miniqmc

QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments

mkl-verbose-toolkit

Tools to run and parse MKL verbose mode

molden2qmc

molden to Casino input converter

occ2det

Given a SOP, one needs to generate all the possible excitations that can occur in the singly occupied molecular orbitals, keeping the numbers of ↑ and ↓ electrons fixed.

omptests

OpenMP Volta GPU tests

ovo

OpenMP vs Offload

pyscf

Python module for quantum chemistry