https://github.com/babaid/nix-openmm-reaxff-env
A simple setup with nix flakes, and nixGLNvidia that allows to build and use my openmm-reaxff plugin within an isolated and reproducible environment.
https://github.com/babaid/nix-openmm-reaxff-env
Last synced: about 1 year ago
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A simple setup with nix flakes, and nixGLNvidia that allows to build and use my openmm-reaxff plugin within an isolated and reproducible environment.
- Host: GitHub
- URL: https://github.com/babaid/nix-openmm-reaxff-env
- Owner: babaid
- Created: 2025-05-24T18:20:05.000Z (about 1 year ago)
- Default Branch: main
- Last Pushed: 2025-05-24T18:57:13.000Z (about 1 year ago)
- Last Synced: 2025-05-24T19:36:01.542Z (about 1 year ago)
- Language: Python
- Size: 36.1 KB
- Stars: 0
- Watchers: 0
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
This repo sets up an isolated and reproducible environment for the reaxFF plugin for OpenMM implemented by me.
In order to use nix you need to execute following command:
~~~bash
sh <(curl --proto '=https' --tlsv1.2 -L https://nixos.org/nix/install) --no-daemon
~~~
This will install the nix package manager. The next step is to decide whether you want to use an NVidia GPU for computations. For GPU support run the following command:
~~~bash
bash setup-nvidia.sh
~~~
This will provide an a command one has to use in order to use a GPU inside the environment.
Finally type:
~~~bash
nix-build
~~~
and
~~~bash
nix-shell #or nixGLNvidia-..... nix-shell
~~~