1 files changed, 33 insertions, 11 deletions
diff --git a/pkgs/development/python-modules/i-pi/default.nix b/pkgs/development/python-modules/i-pi/default.nix
index 046823d23c43..2ad38a1ea4ac 100644
--- a/pkgs/development/python-modules/i-pi/default.nix
+++ b/pkgs/development/python-modules/i-pi/default.nix
@@ -1,31 +1,50 @@
-{ buildPythonPackage, lib, fetchFromGitHub, gfortran
-, makeWrapper, numpy, pytest, mock, pytest-mock
-} :
+{
+  buildPythonPackage,
+  lib,
+  fetchFromGitHub,
+  gfortran,
+  makeWrapper,
+  setuptools,
+  numpy,
+  scipy,
+  distutils,
+  pytestCheckHook,
+  mock,
+  pytest-mock,
+  pythonAtLeast,
+}:
 
 buildPythonPackage rec {
   pname = "i-pi";
-  version = "2.6.1";
-  format = "setuptools";
+  version = "3.0";
+  pyproject = true;
 
   src = fetchFromGitHub {
     owner = "i-pi";
     repo = "i-pi";
     rev = "refs/tags/v${version}";
-    sha256 = "sha256-c1bs8ZI/dfDwKx5Df8ndtsDxESQrdbMkvrjfI6b9JTg=";
+    hash = "sha256-SJ0qTwwdIOR1nXs9MV6O1oxJPR6/6H86wscDy/sLc/g=";
   };
 
+  build-system = [ setuptools ];
+
   nativeBuildInputs = [
     gfortran
     makeWrapper
   ];
 
-  propagatedBuildInputs = [ numpy ];
+  dependencies = [
+    numpy
+    scipy
+  ];
 
   nativeCheckInputs = [
-    pytest
+    pytestCheckHook
     mock
     pytest-mock
-  ];
+  ] ++ lib.optional (pythonAtLeast "3.12") distutils;
+
+  pytestFlagsArray = [ "ipi_tests/unit_tests" ];
 
   postFixup = ''
     wrapProgram $out/bin/i-pi \
@@ -33,8 +52,11 @@ buildPythonPackage rec {
   '';
 
   meta = with lib; {
-    description = "A universal force engine for ab initio and force field driven (path integral) molecular dynamics";
-    license = with licenses; [ gpl3Only mit ];
+    description = "Universal force engine for ab initio and force field driven (path integral) molecular dynamics";
+    license = with licenses; [
+      gpl3Only
+      mit
+    ];
     homepage = "http://ipi-code.org/";
     platforms = platforms.linux;
     maintainers = [ maintainers.sheepforce ];