Initial version of PySCF.

var/spack/repos/builtin/packages/py-pyscf/package.py

@@ -0,0 +1,43 @@
+# Copyright 2013-2020 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 PyPyscf(PythonPackage):
+    """PySCF is a collection of electronic structure programs powered
+    by Python."""
+
+    homepage = "https://sunqm.github.io/pyscf/"
+    git      = "https://github.com/pyscf/pyscf"
+
+    maintainers = ['naromero77']
+
+    version('1.7.3', tag='v1.7.3')
+
+    # dependencies
+    depends_on('cmake@2.8:', type='build')
+    depends_on('python@2.6:', type=('build', 'run'))
+    depends_on('py-numpy@1.8.0:', type=('build', 'run'))
+    depends_on('py-scipy@0.12:', type=('build', 'run'))
+    depends_on('py-h5py@2.3.0:', type=('build', 'run'))
+    depends_on('blas')
+    depends_on('libcint+coulomb_erf+f12')
+    depends_on('libxc')
+    depends_on('xcfun@pyscf')
+
+    def setup_build_environment(self, env):
+        # Tell PSCF where supporting libraries are located."
+        spec = self.spec
+
+        pyscf_search_dir = []
+        pyscf_search_dir.append(spec['blas'].prefix)
+        pyscf_search_dir.append(spec['libcint'].prefix)
+        pyscf_search_dir.append(spec['libxc'].prefix)
+        pyscf_search_dir.append(spec['xcfun'].prefix)
+        pyscf_search_dir.append(spec['xcfun'].prefix + '/include/XCFun')
+
+        env.set('PYSCF_INC_DIR', format(":").join(pyscf_search_dir))