diff --git a/flake.lock b/flake.lock
index fffaf8d9..e7360359 100644
--- a/flake.lock
+++ b/flake.lock
@@ -486,6 +486,24 @@
         "type": "github"
       }
     },
+    "flake-utils_4": {
+      "inputs": {
+        "systems": "systems_5"
+      },
+      "locked": {
+        "lastModified": 1710146030,
+        "narHash": "sha256-SZ5L6eA7HJ/nmkzGG7/ISclqe6oZdOZTNoesiInkXPQ=",
+        "owner": "numtide",
+        "repo": "flake-utils",
+        "rev": "b1d9ab70662946ef0850d488da1c9019f3a9752a",
+        "type": "github"
+      },
+      "original": {
+        "owner": "numtide",
+        "repo": "flake-utils",
+        "type": "github"
+      }
+    },
     "git-lfs-transfer": {
       "flake": false,
       "locked": {
@@ -819,6 +837,27 @@
         "type": "github"
       }
     },
+    "nix-github-actions_2": {
+      "inputs": {
+        "nixpkgs": [
+          "poetry2nix",
+          "nixpkgs"
+        ]
+      },
+      "locked": {
+        "lastModified": 1703863825,
+        "narHash": "sha256-rXwqjtwiGKJheXB43ybM8NwWB8rO2dSRrEqes0S7F5Y=",
+        "owner": "nix-community",
+        "repo": "nix-github-actions",
+        "rev": "5163432afc817cf8bd1f031418d1869e4c9d5547",
+        "type": "github"
+      },
+      "original": {
+        "owner": "nix-community",
+        "repo": "nix-github-actions",
+        "type": "github"
+      }
+    },
     "nix-index-database": {
       "inputs": {
         "nixpkgs": [
@@ -1226,6 +1265,30 @@
         "type": "github"
       }
     },
+    "poetry2nix": {
+      "inputs": {
+        "flake-utils": "flake-utils_4",
+        "nix-github-actions": "nix-github-actions_2",
+        "nixpkgs": [
+          "nixpkgs"
+        ],
+        "systems": "systems_6",
+        "treefmt-nix": "treefmt-nix_5"
+      },
+      "locked": {
+        "lastModified": 1725358301,
+        "narHash": "sha256-clY4INR7RjOVKya3FGNYvOhyFyUhd3dGQsnV2Za3rz0=",
+        "owner": "CHN-beta",
+        "repo": "poetry2nix",
+        "rev": "1f803d2b2faa5b785dfd2fafe99b2411731bf08c",
+        "type": "github"
+      },
+      "original": {
+        "owner": "CHN-beta",
+        "repo": "poetry2nix",
+        "type": "github"
+      }
+    },
     "pre-commit-hooks-nix": {
       "inputs": {
         "flake-compat": "flake-compat_5",
@@ -1250,6 +1313,22 @@
         "type": "github"
       }
     },
+    "py4vasp": {
+      "flake": false,
+      "locked": {
+        "lastModified": 1718736886,
+        "narHash": "sha256-uAKhxPwiI3glSKMfynDIUrXQ7s2sfKw/PGVNoP40y00=",
+        "owner": "vasp-dev",
+        "repo": "py4vasp",
+        "rev": "661b9efed3824b36e67c559f4120b5ecfd231bce",
+        "type": "github"
+      },
+      "original": {
+        "owner": "vasp-dev",
+        "repo": "py4vasp",
+        "type": "github"
+      }
+    },
     "qchem": {
       "inputs": {
         "nixpkgs": [
@@ -1314,6 +1393,8 @@
         "nur-xddxdd": "nur-xddxdd",
         "openxlsx": "openxlsx",
         "plasma-manager": "plasma-manager",
+        "poetry2nix": "poetry2nix",
+        "py4vasp": "py4vasp",
         "qchem": "qchem",
         "rsshub": "rsshub",
         "rycee": "rycee",
@@ -1507,6 +1588,35 @@
         "type": "github"
       }
     },
+    "systems_5": {
+      "locked": {
+        "lastModified": 1681028828,
+        "narHash": "sha256-Vy1rq5AaRuLzOxct8nz4T6wlgyUR7zLU309k9mBC768=",
+        "owner": "nix-systems",
+        "repo": "default",
+        "rev": "da67096a3b9bf56a91d16901293e51ba5b49a27e",
+        "type": "github"
+      },
+      "original": {
+        "owner": "nix-systems",
+        "repo": "default",
+        "type": "github"
+      }
+    },
+    "systems_6": {
+      "locked": {
+        "lastModified": 1681028828,
+        "narHash": "sha256-Vy1rq5AaRuLzOxct8nz4T6wlgyUR7zLU309k9mBC768=",
+        "owner": "nix-systems",
+        "repo": "default",
+        "rev": "da67096a3b9bf56a91d16901293e51ba5b49a27e",
+        "type": "github"
+      },
+      "original": {
+        "id": "systems",
+        "type": "indirect"
+      }
+    },
     "tgbot-cpp": {
       "flake": false,
       "locked": {
@@ -1607,6 +1717,27 @@
         "type": "github"
       }
     },
+    "treefmt-nix_5": {
+      "inputs": {
+        "nixpkgs": [
+          "poetry2nix",
+          "nixpkgs"
+        ]
+      },
+      "locked": {
+        "lastModified": 1719749022,
+        "narHash": "sha256-ddPKHcqaKCIFSFc/cvxS14goUhCOAwsM1PbMr0ZtHMg=",
+        "owner": "numtide",
+        "repo": "treefmt-nix",
+        "rev": "8df5ff62195d4e67e2264df0b7f5e8c9995fd0bd",
+        "type": "github"
+      },
+      "original": {
+        "owner": "numtide",
+        "repo": "treefmt-nix",
+        "type": "github"
+      }
+    },
     "v-sim": {
       "flake": false,
       "locked": {
diff --git a/flake.nix b/flake.nix
index 86ba7dd7..880deb0c 100644
--- a/flake.nix
+++ b/flake.nix
@@ -38,6 +38,7 @@
     gricad = { url = "github:Gricad/nur-packages"; flake = false; };
     catppuccin.url = "github:catppuccin/nix";
     bscpkgs = { url = "git+https://pm.bsc.es/gitlab/rarias/bscpkgs.git"; inputs.nixpkgs.follows = "nixpkgs"; };
+    poetry2nix = { url = "github:CHN-beta/poetry2nix"; inputs.nixpkgs.follows = "nixpkgs"; };
 
     misskey = { url = "git+https://github.com/CHN-beta/misskey?submodules=1"; flake = false; };
     rsshub = { url = "github:DIYgod/RSSHub"; flake = false; };
@@ -68,6 +69,7 @@
     nc4nix = { url = "github:helsinki-systems/nc4nix"; flake = false; };
     hextra = { url = "github:imfing/hextra"; flake = false; };
     nu-scripts = { url = "github:nushell/nu_scripts"; flake = false; };
+    py4vasp = { url = "github:vasp-dev/py4vasp"; flake = false; };
 
     # does not support lfs yet
     # nixos-wallpaper = { url = "git+https://git.chn.moe/chn/nixos-wallpaper.git"; flake = false; };
diff --git a/modules/default.nix b/modules/default.nix
index 82cd935e..7b696c76 100644
--- a/modules/default.nix
+++ b/modules/default.nix
@@ -25,6 +25,7 @@ inputs:
             topInputs.qchem.overlays.default
             topInputs.aagl.overlays.default
             topInputs.bscpkgs.overlays.default
+            topInputs.poetry2nix.overlays.default
             (final: prev:
             {
               nix-vscode-extensions = topInputs.nix-vscode-extensions.extensions."${prev.system}";
diff --git a/modules/packages/desktop/default.nix b/modules/packages/desktop/default.nix
index f31e50c2..b040f74a 100644
--- a/modules/packages/desktop/default.nix
+++ b/modules/packages/desktop/default.nix
@@ -70,7 +70,7 @@ inputs:
           davinci-resolve
           texliveFull
           # math, physics and chemistry
-          octaveFull root ovito localPackages.vesta localPackages.vaspkit localPackages.v-sim
+          octaveFull root ovito localPackages.vesta localPackages.v-sim
           (mathematica.overrideAttrs (prev: { postInstall = prev.postInstall or "" + "ln -s ${src} $out/src"; }))
           (quantum-espresso.override { stdenv = gcc14Stdenv; gfortran = gfortran14; }) jmol mpi
           # virtualization
diff --git a/modules/packages/vasp.nix b/modules/packages/vasp.nix
index 0dfdb4d2..8612ef92 100644
--- a/modules/packages/vasp.nix
+++ b/modules/packages/vasp.nix
@@ -8,7 +8,7 @@ inputs:
   # TODO: add more options to correctly configure VASP
   config = let inherit (inputs.config.nixos.packages) vasp; in inputs.lib.mkIf (vasp != null)
   {
-    nixos.packages.packages._packages = inputs.lib.optionals (inputs.config.nixos.system.nixpkgs.march != null)
-      (with inputs.pkgs.localPackages.vasp; [ intel nvidia vtstscripts ]);
+    nixos.packages.packages._packages = (with inputs.pkgs.localPackages.vasp; [ intel nvidia vtstscripts ])
+      ++ (with inputs.pkgs.localPackages; [ py4vasp vaspkit ]);
   };
 }
diff --git a/packages/default.nix b/packages/default.nix
index 47c8facc..f9f1dce0 100644
--- a/packages/default.nix
+++ b/packages/default.nix
@@ -81,6 +81,7 @@ inputs: rec
   winjob = inputs.pkgs.callPackage ./winjob { stdenv = inputs.pkgs.gcc14Stdenv; };
   sockpp = inputs.pkgs.callPackage ./sockpp.nix { src = inputs.topInputs.sockpp; };
   git-lfs-transfer = inputs.pkgs.callPackage ./git-lfs-transfer.nix { src = inputs.topInputs.git-lfs-transfer; };
+  py4vasp = inputs.pkgs.callPackage ./py4vasp.nix { src = inputs.topInputs.py4vasp; };
 
   fromYaml = content: builtins.fromJSON (builtins.readFile
     (inputs.pkgs.runCommand "toJSON" {}
diff --git a/packages/py4vasp.nix b/packages/py4vasp.nix
new file mode 100644
index 00000000..d2dbc0ab
--- /dev/null
+++ b/packages/py4vasp.nix
@@ -0,0 +1,5 @@
+{ src, poetry2nix, runCommand }:
+let
+  package = poetry2nix.mkPoetryApplication { projectDir = src; };
+  python = package.python.withPackages (p: [ package p.mdtraj ]);
+in runCommand "py4vasp" {} "mkdir -p $out/bin; ln -s ${python}/bin/python $out/bin/py4vasp"