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dftbplus

DFTB+ general package for performing fast atomistic simulations

gfn0

Standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1)

homebrew-core

🍻 Default formulae for the missing package manager for macOS (or Linux)

skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

azure-storage-queue-feedstock

A conda-smithy repository for azure-storage-queue.

bml

The Basic Matrix Library (bml)

conda-forge-pinning-feedstock

A conda-smithy repository for conda-forge-pinning.

conda-forge-repodata-patches-feedstock

A conda-smithy repository for conda-forge-repodata-patches.

cpp-terminal

Small header only C++ library for writing multiplatform terminal applications

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

ford-feedstock

A conda-smithy repository for ford.

fortran-stdlib

Fortran Standard Library

fortran-webpage

New Fortran webpage

jax-feedstock

A conda-smithy repository for jax.

jaxtyping-feedstock

A conda-smithy repository for jaxtyping.

knack-feedstock

A conda-smithy repository for knack.

lfortran

Official main repository for LFortran

meson

The Meson Build System

MINGW-packages

Package scripts for MinGW-w64 targets to build under MSYS2.

mstore

Molecular structure store for testing

nlopt

library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization

openCOSMO-RS_cpp

packmol

Packmol

plumed2

Development version of plumed 2

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pyscf.github.io

PySCF website and documentation

scipy

SciPy library main repository

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

spglib-feedstock

A conda-smithy repository for spglib.

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks