ADD: relion PSI package

packages/relion/package.py

@@ -0,0 +1,24 @@
+# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
+from spack.package import *
+from spack.pkg.builtin.relion import Relion as SpackRelion
+
+
+class Relion(SpackRelion):
+    version("5.0.0", sha256="800ad0c0aa778cbf584fcf8986976645f2b25d677a80f168e5397975b9db6e47")
+
+    variant("python-exe-path", default="/data/project/bio/hpce/relion-5.0/miniconda3/envs/relion-5.0/bin/python", description="Path to conda env python binary")
+    variant("torch-home-path", default="/data/project/bio/hpce/relion-5.0/torch", description="Path to pretrained model weights")
+
+    def cmake_args(self):
+        args = super().cmake_args()
+
+        if "@5.0.0" in self.spec:
+            args += ["-DPYTHON_EXE_PATH={0}".format(self.spec.variants["python-exe-path"].value)]
+            args += ["-DTORCH_HOME_PATH={0}".format(self.spec.variants["torch-home-path"].value)]
+
+        return args