timemachine-flake

Nix Flake for the timemachine molecular dynamics and free energy package.

Supported platforms: Linux (x86_64), macOS (x86_64)

Quick start

Launch a Python session with timemachine

nix run github:mcwitt/timemachine-flake

Run a Python script using timemachine

nix run github:mcwitt/timemachine-flake -- my_script.py

Enter an environment with timemachine development dependencies

nix develop github:mcwitt/timemachine-flake#timemachine

Templates for reproducible projects

Create a reproducible notebook using timemachine

mkdir my-project
cd my-project
nix flake init -t github:mcwitt/timemachine-flake#notebook

Optionally edit flake.nix to configure, then enter the environment with

nix develop

Create a reproducible script using timemachine

mkdir my-project
cd my-project
nix flake init -t github:mcwitt/timemachine-flake#script

Edit flake.nix to configure the environment and entry points. Then run (for example)

nix run .#rbfe

to run the example RBFE script.

Using as a nixpkgs overlay

Example:

{
  inputs = {
    nixpkgs.url = "github:nixos/nixpkgs/nixos-unstable";

    timemachine-flake.url = "github:mcwitt/timemachine-flake";
  };

  outputs = { nixpkgs, timemachine-flake, ... }:
    let
      pkgs = import nixpkgs { overlays = [ timemachine-flake.overlay ]; };
      pythonEnv = pkgs.python3.withPackages (ps: [ ps.timemachine ]);
    in
    {
      # …
    };
}