Nix expressions for HPC/Quantum chemistry software packages
☆104Apr 30, 2026Updated last week
Alternatives and similar repositories for NixOS-QChem
Users that are interested in NixOS-QChem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Eval nix code from python☆38Jul 20, 2022Updated 3 years ago
- high performance computing related nix resources☆97Apr 22, 2025Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Tutorials for Nix and Nixpkgs. Note so far it is a proof of concept.☆25May 10, 2020Updated 6 years ago
- Blue Brain Project nixpkgs configuration - Build a brain with Nix☆20May 10, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Python implementation of the direct MaxFlux method for transition state search☆38Apr 12, 2026Updated 3 weeks ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated 2 months ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Apr 16, 2026Updated 3 weeks ago
- nix+spack = nixpack (spanix?)☆51Feb 2, 2026Updated 3 months ago
- Numerical integration grid for molecules.☆50Apr 14, 2026Updated 3 weeks ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Green Card, a foreign function interface pre-processor for Haskell.☆11Apr 14, 2015Updated 11 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- C++ and Python library for Polarizable Embedding☆23Apr 27, 2026Updated last week
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆31Apr 20, 2017Updated 9 years ago
- Demo code for the talk Dependent Types in Haskell in Hong Kong Functional Programming meetup☆16Dec 13, 2018Updated 7 years ago
- Assorted Nix development shells☆30Mar 31, 2020Updated 6 years ago
- Send nixpkgs tarballs to Software Heritage [maintainer=@nlewo]☆37Oct 19, 2025Updated 6 months ago
- Curated information about every package on Nix!☆24Nov 14, 2021Updated 4 years ago
- TREX I/O library☆67Apr 27, 2026Updated last week
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Set of tools for trexio files☆19Apr 15, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 2 months ago
- Proxy for Nix Caching☆63Jul 7, 2023Updated 2 years ago
- Project proposals for fundraisers and grant applications [maintainer=@fricklerhandwerk]☆14Apr 21, 2025Updated last year
- Website documentation for the VeloxChem program.☆17Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆109Nov 4, 2025Updated 6 months ago
- A library to align rigid molecules and clusters☆12Apr 18, 2026Updated 3 weeks ago
- This is a demo NixOS config, with optional flakes support. Along with notes on why flakes is useful and worth adopting.☆180May 31, 2021Updated 4 years ago
- NixOS support for the ROCm graphics stack (rocm.github.io)☆97Jun 28, 2023Updated 2 years ago
- Simple kubernetes manifest reconciler configured by NixOS modules☆41Aug 9, 2025Updated 9 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- TVIX services backed by NATS☆22Oct 25, 2023Updated 2 years ago
- NixOS configurations for server and desktop systems, including user specific config. with Home Manager☆59Jun 5, 2020Updated 5 years ago
- nix scripts for pytorch-related libraries☆23Apr 25, 2021Updated 5 years ago
- Haskell bindings for PicoSAT solver☆17May 6, 2020Updated 6 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆43Mar 3, 2026Updated 2 months ago
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- NixOps libvirtd backend plugin [maintainer=@AmineChikhaoui]☆36Mar 20, 2024Updated 2 years ago