https://github.com/sheepforce/spicy

This is a mirror of the GitLab repository.
https://github.com/sheepforce/spicy

Last synced: about 2 months ago
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This is a mirror of the GitLab repository.

• Host: GitHub
• URL: https://github.com/sheepforce/spicy
• Owner: sheepforce
• License: gpl-3.0
• Created: 2018-04-20T13:02:51.000Z (about 8 years ago)
• Default Branch: develop
• Last Pushed: 2021-07-12T08:57:43.000Z (almost 5 years ago)
• Last Synced: 2025-03-03T16:26:49.094Z (over 1 year ago)
• Language: Haskell
• Homepage: https://gitlab.com/theoretical-chemistry-jena/quantum-chemistry/Spicy
• Size: 5.08 MB
• Stars: 0
• Watchers: 3
• Forks: 1
• Open Issues: 3
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
# Spicy

[![built with nix](https://builtwithnix.org/badge.svg)](https://builtwithnix.org)

[![pipeline 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)

[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)

Spicy 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.

Spicy will not implement quantum chemistry calculations itself, but rather wrap different quantum chemistry programs.

## Installing / Building

### Nix

Spicy can be build with Nix.

This guarantees fully reproducible builds and saves you from the hurdles of installing *many* packages yourself.

Make sure to have the [Nix package manager installed on your system](https://nixos.org/download.html).

To 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).

From within the `nix` directory execute

```

nix-build --arg wrap true -A spicy.components.exes

```

or to obtain a Haskell development shell with toolings in the top-level directory

```

nix-shell

```

### Manually

To 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.

The runtime dependencies (quantum chemistry software) need to be installed and configured manually configured.

- [Psi4](https://psicode.org/)

- [GDMA](https://gitlab.com/anthonyjs/gdma)

- [XTB](https://xtb-docs.readthedocs.io/en/latest/contents.html#)

- [Pysisyphus](https://pysisyphus.readthedocs.io/en/latest/)

A YAML file is required to point Spicy to the executables (or wrapper scripts with same call convention), e.g.

```yaml

psi4: /opt/psi4/bin/psi4

xtb: /opt/xtb/bin/xtb

gdma: /opt/gdma/bin/gdma

pysisyphus: /opt/pysisyphus/bin/pysis

```

The environment variable `SPICYRC` should point to this YAML file.