atompaw: add new package (#30619)

1 files changed, 41 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/atompaw/package.py b/var/spack/repos/builtin/atompaw/package.py
new file mode 100644
index 0000000000..d6a4024fad
--- /dev/null
+++ b/var/spack/repos/builtin/atompaw/package.py
@@ -0,0 +1,41 @@
+# Copyright 2013-2022 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 import *
+
+
+class Atompaw(AutotoolsPackage):
+    """atompaw generates projector augmented wave (PAW)
+    potentials for electronics structure calculations."""
+
+    homepage = "https://users.wfu.edu/natalie/papers/pwpaw/"
+    url      = "https://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.2.0.0.tar.gz"
+
+    version('4.2.0.0', sha256='9ab4f4ab78a720fbcd95bbbc1403e8ff348d15570e7c694932a56be15985e93d')
+    version('4.1.1.0', sha256='b1ee2b53720066655d98523ef337e54850cb1e68b3a2da04ff5a1576d3893891')
+    version('4.1.0.6', sha256='42a46c0569367c0b971fbc3dcaf5eaec7020bdff111022b6f320de9f11c41c2c')
+
+    variant('libxc', default=False, description='Compile with libxc')
+    variant('shared', default=True)
+
+    depends_on('libxc', when='+libxc')
+    depends_on('blas')
+
+    def configure_args(self):
+        spec = self.spec
+
+        args = ['--with-linalg-prefix=' + spec['blas'].prefix]
+        args += ['--with-linalg-libs=' + ' '.join(spec['blas'].libs)]
+
+        if '+libxc' in spec:
+            args += ['--enable-libxc']
+            args += ['--with-libxc-prefix=' + spec['libxc'].prefix]
+
+        if '+shared' in spec:
+            args += ['--enable-shared']
+        else:
+            args += ['--enable-static']
+
+        return args