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status](https://gitlab.com/theoretical-chemistry-jena/quantum-chemistry/Spicy/badges/develop/pipeline.svg)](https://gitlab.com/theoretical-chemistry-jena/quantum-chemistry/Spicy/-/commits/develop)\n[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)\n\nSpicy is a Haskell program for quantum chemistry and quantum dynamics and aims at providing a set of composable ONIOM methods, that are not widely available.\nSpicy will not implement quantum chemistry calculations itself, but rather wrap different quantum chemistry programs.\n\n## Installing / Building\n### Nix\nSpicy can be build with Nix.\nThis guarantees fully reproducible builds and saves you from the hurdles of installing *many* packages yourself.\nMake sure to have the [Nix package manager installed on your system](https://nixos.org/download.html).\nTo save some time (aka many hours and gigabytes of RAM ...) during building, you may want to add the [Haskell.nix hydra cache](https://input-output-hk.github.io/haskell.nix/tutorials/getting-started/#setting-up-the-binary-cache).\nFrom within the `nix` directory execute\n```\nnix-build --arg wrap true -A spicy.components.exes\n```\nor to obtain a Haskell development shell with toolings in the top-level directory\n```\nnix-shell\n```\n\n### Manually\nTo build Spicy without Nix, you will need a [working Haskell toolchain](https://www.haskell.org/platform/#linux-generic) including a recent GHC (8.10) and cabal.\nThe runtime dependencies (quantum chemistry software) need to be installed and configured manually configured.\n- [Psi4](https://psicode.org/)\n- [GDMA](https://gitlab.com/anthonyjs/gdma)\n- [XTB](https://xtb-docs.readthedocs.io/en/latest/contents.html#)\n- [Pysisyphus](https://pysisyphus.readthedocs.io/en/latest/)\n\nA YAML file is required to point Spicy to the executables (or wrapper scripts with same call convention), e.g.\n```yaml\npsi4: /opt/psi4/bin/psi4\nxtb: /opt/xtb/bin/xtb\ngdma: /opt/gdma/bin/gdma\npysisyphus: /opt/pysisyphus/bin/pysis\n```\nThe environment variable `SPICYRC` should point to this YAML file.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsheepforce%2Fspicy","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsheepforce%2Fspicy","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsheepforce%2Fspicy/lists"}