tmscore: adding new package (#37644)

var/spack/repos/builtin/packages/tmscore/package.py

@@ -0,0 +1,38 @@
+# Copyright 2013-2023 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 *
+
+
+class Tmscore(Package):
+    """TM-score is a metric for assessing the topological similarity of
+    protein structures."""
+
+    homepage = "https://zhanggroup.org/TM-score/"
+    url = "https://zhanggroup.org/TM-score/TMscore.cpp"
+
+    maintainers("snehring")
+
+    version(
+        "20220227",
+        sha256="30274251f4123601af102cf6d4f1a9cc496878c1ae776702f554e2fc25658d7f",
+        expand=False,
+    )
+
+    variant("fast-math", default=False)
+
+    phases = ["build", "install"]
+
+    def build(self, spec, prefix):
+        cxx = Executable(self.compiler.cxx)
+        args = ["-O3"]
+        if spec.satisfies("+fast-math"):
+            args.append("-ffast-math")
+        args.extend(["-lm", "-o", "TMscore", "TMscore.cpp"])
+        cxx(*args)
+
+    def install(self, spec, prefix):
+        mkdirp(prefix.bin)
+        install("TMscore", prefix.bin)