flake: use flake-utils, add ruamel.yaml, apply nixfmt

Author: berquist

flake.lock

@@ -1,55 +1,62 @@
 {
-  description = "A Nix-flake-based Python development environment";
+  description = "Parsers and algorithms for computational chemistry logfiles (regression data)";
 
-  inputs.nixpkgs.url = "https://flakehub.com/f/NixOS/nixpkgs/0.1";
+  inputs = {
+    nixpkgs.url = "github:nixos/nixpkgs/nixpkgs-unstable";
+    flake-utils.url = "github:numtide/flake-utils";
+  };
 
-  outputs = inputs:
+  outputs =
+    {
+      self,
+      nixpkgs,
+      flake-utils,
+    }:
     let
-      supportedSystems = [ "x86_64-linux" "aarch64-linux" "x86_64-darwin" "aarch64-darwin" ];
-      forEachSupportedSystem = f: inputs.nixpkgs.lib.genAttrs supportedSystems (system: f {
-        pkgs = import inputs.nixpkgs { inherit system; };
-      });
-
       /*
-       * Change this value ({major}.{min}) to
-       * update the Python virtual-environment
-       * version. When you do this, make sure
-       * to delete the `.venv` directory to
-       * have the hook rebuild it for the new
-       * version, since it won't overwrite an
-       * existing one. After this, reload the
-       * development shell to rebuild it.
-       * You'll see a warning asking you to
-       * do this when version mismatches are
-       * present. For safety, removal should
-       * be a manual step, even if trivial.
-       */
+        Change this value ({major}.{min}) to
+        update the Python virtual-environment
+        version. When you do this, make sure
+        to delete the `.venv` directory to
+        have the hook rebuild it for the new
+        version, since it won't overwrite an
+        existing one. After this, reload the
+        development shell to rebuild it.
+        You'll see a warning asking you to
+        do this when version mismatches are
+        present. For safety, removal should
+        be a manual step, even if trivial.
+      */
       version = "3.13";
     in
-    {
-      devShells = forEachSupportedSystem ({ pkgs }:
-        let
-          concatMajorMinor = v:
-            pkgs.lib.pipe v [
-              pkgs.lib.versions.splitVersion
-              (pkgs.lib.sublist 0 2)
-              pkgs.lib.concatStrings
-            ];
-
-          python = pkgs."python${concatMajorMinor version}";
-        in
-        {
-          default = pkgs.mkShell {
+    flake-utils.lib.eachDefaultSystem (
+      system:
+      let
+        pkgs = import nixpkgs { inherit system; };
+      in
+      {
+        devShells.default =
+          let
+            concatMajorMinor =
+              v:
+              pkgs.lib.pipe v [
+                pkgs.lib.versions.splitVersion
+                (pkgs.lib.sublist 0 2)
+                pkgs.lib.concatStrings
+              ];
+            python = pkgs."python${concatMajorMinor version}";
+          in
+          pkgs.mkShellNoCC {
             venvDir = ".venv";
 
             postShellHook = ''
-              venvVersionWarn() {
-              	local venvVersion
-              	venvVersion="$("$venvDir/bin/python" -c 'import platform; print(platform.python_version())')"
+                      venvVersionWarn() {
+                local venvVersion
+                venvVersion="$("$venvDir/bin/python" -c 'import platform; print(platform.python_version())')"
 
-              	[[ "$venvVersion" == "${python.version}" ]] && return
+                [[ "$venvVersion" == "${python.version}" ]] && return
 
-              	cat <<EOF
+                cat <<EOF
               Warning: Python version mismatch: [$venvVersion (venv)] != [${python.version}]
                        Delete '$venvDir' and reload to rebuild for version ${python.version}
               EOF
@@ -58,22 +65,12 @@
               venvVersionWarn
             '';
 
-            packages = with python.pkgs; [
-              venvShellHook
-              pip
-
-              /* Add whatever else you'd like here. */
-              # pkgs.basedpyright
-
-              # pkgs.black
-              /* or */
-              # python.pkgs.black
-
-              # pkgs.ruff
-              /* or */
-              # python.pkgs.ruff
+            packages = [
+              python.pkgs.pip
+              python.pkgs.ruamel-yaml
+              python.pkgs.venvShellHook
             ];
           };
-        });
-    };
+      }
+    );
 }