Merge pull request #125238 from sheepforce/i-pi

i-pi: init at 2.4.0

pkgs/development/python-modules/i-pi/default.nix

@@ -0,0 +1,41 @@
+{ buildPythonPackage, lib, fetchFromGitHub, gfortran
+, makeWrapper, numpy, pytest, mock, pytest-mock
+} :
+
+buildPythonPackage rec {
+  name = "i-pi";
+  version = "2.4.0";
+
+  src = fetchFromGitHub {
+    owner = "i-pi";
+    repo = "i-pi";
+    rev = "v${version}";
+    sha256 = "0d0ag57aa0fsqjwya27fyj8alimjvlxzgh6hxjqy1k4ap9h3n1cy";
+  };
+
+  nativeBuildInputs = [
+    gfortran
+    makeWrapper
+  ];
+
+  propagatedBuildInputs = [ numpy ];
+
+  checkInputs = [
+    pytest
+    mock
+    pytest-mock
+  ];
+
+  postFixup = ''
+    wrapProgram $out/bin/i-pi \
+      --set IPI_ROOT $out
+  '';
+
+  meta = with lib; {
+    description = "A 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 ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -5855,6 +5855,8 @@ in
 
   ipget = callPackage ../applications/networking/ipget { };
 
+  i-pi = with python3Packages; toPythonApplication i-pi;
+
   iptsd = callPackage ../applications/misc/iptsd { };
 
   ipmitool = callPackage ../tools/system/ipmitool {};

pkgs/top-level/python-packages.nix

@@ -3408,6 +3408,8 @@ in {
 
   ipfshttpclient = callPackage ../development/python-modules/ipfshttpclient { };
 
+  i-pi = callPackage ../development/python-modules/i-pi { };
+
   iptools = callPackage ../development/python-modules/iptools { };
 
   ipy = callPackage ../development/python-modules/IPy { };