Add chemfiles and py-chemfiles (#35410)

2 files changed, 53 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/chemfiles/package.py b/var/spack/repos/builtin/packages/chemfiles/package.py
new file mode 100644
index 0000000000..0ce47ae8ae
--- /dev/null
+++ b/var/spack/repos/builtin/packages/chemfiles/package.py
@@ -0,0 +1,27 @@
+# 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 Chemfiles(CMakePackage):
+    """Chemfiles is a library providing a simple and format agnostic interface for
+    reading and writing computational chemistry files: trajectories, configurations,
+    and topologies."""
+
+    homepage = "https://chemfiles.org"
+    url = "https://github.com/chemfiles/chemfiles/archive/refs/tags/0.10.3.tar.gz"
+
+    maintainers("RMeli")
+
+    version("0.10.3", sha256="5f53d87a668a85bebf04e0e8ace0f1db984573de1c54891ba7d37d31cced0408")
+
+    variant("shared", default=False, description="Build shared libraries")
+
+    def cmake_args(self):
+        args = [
+            self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
+        ]
+        return args
diff --git a/var/spack/repos/builtin/packages/py-chemfiles/package.py b/var/spack/repos/builtin/packages/py-chemfiles/package.py
new file mode 100644
index 0000000000..a3965c58f1
--- /dev/null
+++ b/var/spack/repos/builtin/packages/py-chemfiles/package.py
@@ -0,0 +1,26 @@
+# 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 PyChemfiles(PythonPackage):
+    """Python interface to chemfiles"""
+
+    homepage = "http://chemfiles.org/chemfiles.py/latest/"
+    pypi = "chemfiles/chemfiles-0.10.3.tar.gz"
+
+    maintainers("RMeli")
+
+    version("0.10.3", sha256="4bbb8b116492a57dbf6ddb4c84aad0133cd782e0cc0e53e4b957f2d93e6806ea")
+
+    depends_on("chemfiles@0.10.3+shared", when="@0.10.3")
+
+    depends_on("py-numpy", type=("build", "run"))
+
+    depends_on("py-setuptools@44:", type="build")
+    depends_on("py-wheel@0.36:", type="build")
+    depends_on("py-cmake", type="build")
+    depends_on("py-ninja", type="build")