new package: py-qiskit-aer and dependencies (#27198)

* new package: py-qiskit-aer and dependencies

+updates for dependencies

* flake8 fix

* forgot homepages

* incorporate feedback

* py-cmake and py-ninja to py-tweedledum, prevent py-cmake from
completely rebuilding cmake

* py-ninja: avoid rebuilding ninja

* other feedback fixes

* additional fixes

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

@@ -0,0 +1,14 @@
+# Copyright 2013-2021 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)
+
+
+class Muparserx(CMakePackage):
+    """A C++ Library for Parsing Expressions with Strings, Complex
+    Numbers, Vectors, Matrices and more. """
+
+    homepage = "https://beltoforion.de/en/muparserx/"
+    url      = "https://github.com/beltoforion/muparserx/archive/refs/tags/v4.0.8.tar.gz"
+
+    version('4.0.8', sha256='5913e0a4ca29a097baad1b78a4674963bc7a06e39ff63df3c73fbad6fadb34e1')

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

@@ -14,7 +14,14 @@ class PyCmake(PythonPackage):
     homepage = "https://cmake.org/"
     pypi = "cmake/cmake-3.18.0.tar.gz"
 
+    version('3.21.4', sha256='30fa5ed8a5ad66dcd263adb87f3ce3dc2d0ec0ac3958f5becff577e4b62cd065')
     version('3.18.0', sha256='52b98c5ee70b5fa30a8623e96482227e065292f78794eb085fdf0fecb204b79b')
 
+    depends_on('cmake@3.21.4', type=('build', 'link', 'run'), when='@3.21.4')
     depends_on('cmake@3.18.0', type=('build', 'link', 'run'), when='@3.18.0')
     depends_on('py-scikit-build', type='build')
+
+    def build_args(self, spec, prefix):
+        args = []
+        args.append('-DBUILD_CMAKE_FROM_SOURCE=OFF')
+        return args

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

@@ -0,0 +1,15 @@
+# Copyright 2013-2021 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)
+
+
+class PyFastjsonschema(PythonPackage):
+    """Fast JSON schema validator for Python."""
+
+    homepage = "https://github.com/horejsek/python-fastjsonschema"
+    pypi = "fastjsonschema/fastjsonschema-2.15.1.tar.gz"
+
+    version('2.15.1', sha256='671f36d225b3493629b5e789428660109528f373cf4b8a22bac6fa2f8191c2d2')
+
+    depends_on('py-setuptools', type='build')

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

@@ -0,0 +1,35 @@
+# Copyright 2013-2021 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)
+
+import os
+
+
+class PyNinja(PythonPackage):
+    """Ninja is a small build system with a focus on speed."""
+
+    homepage = "https://ninja-build.org"
+    pypi = "ninja/ninja-1.10.2.tar.gz"
+
+    version('1.10.2', sha256='bb5e54b9a7343b3a8fc6532ae2c169af387a45b0d4dd5b72c2803e21658c5791')
+
+    depends_on('cmake@3.6:', type='build')
+    depends_on('py-scikit-build', type='build')
+    depends_on('ninja@1.10.2', type=('build', 'run'), when='@1.10.2')
+
+    def patch(self):
+        os.unlink(join_path(self.stage.source_path, 'CMakeLists.txt'))
+
+    @run_after('install')
+    def installit(self):
+        syntax_file = os.path.join(self.spec['ninja'].prefix.misc,
+                                   'ninja_syntax.py')
+        bin_file = os.path.join(self.spec['ninja'].prefix.bin,
+                                'ninja')
+        dst = os.path.join(site_packages_dir,
+                           'ninja')
+        dstbin = os.path.join(dst, 'data', 'bin')
+        mkdirp(dstbin)
+        os.symlink(bin_file, os.path.join(dstbin, 'ninja'))
+        os.symlink(syntax_file, os.path.join(dst, 'ninja_syntax.py'))

var/spack/repos/builtin/packages/py-python-constraint/package.py

@@ -0,0 +1,15 @@
+# Copyright 2013-2021 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)
+
+
+class PyPythonConstraint(PythonPackage):
+    """Constraint Solving Problem resolver for Python"""
+
+    homepage = "https://github.com/python-constraint/python-constraint"
+    pypi = "python-constraint/python-constraint-1.4.0.tar.bz2"
+
+    version('1.4.0', sha256='501d6f17afe0032dfc6ea6c0f8acc12e44f992733f00e8538961031ef27ccb8e')
+
+    depends_on('py-setuptools', type='build')

var/spack/repos/builtin/packages/py-qiskit-aer/package.py

@@ -0,0 +1,56 @@
+# Copyright 2013-2021 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)
+
+
+class PyQiskitAer(PythonPackage, CudaPackage):
+    """Aer is a high performance simulator for quantum circuits that
+    includes noise models"""
+
+    homepage = "https://github.com/Qiskit/qiskit-aer"
+    pypi = "qiskit-aer/qiskit-aer-0.9.1.tar.gz"
+
+    version('0.9.1', sha256='3bf5f615aaae7cc5f816c39a4e9108aabaed0cc894fb6f841e48ffd56574e7eb')
+
+    depends_on('python@3.6:', type=('build', 'run'))
+    depends_on('py-setuptools@40.1.0:', type='build')
+    depends_on('py-numpy@1.16.3:', type=('build', 'run'))
+    depends_on('py-pybind11@2.6:', type='build')
+    depends_on('py-qiskit-terra@0.17.0:', type=('build', 'run'))
+    depends_on('py-scipy@1.0:', type=('build', 'run'))
+    depends_on('py-scikit-build@0.11.0:', type='build')
+    depends_on('py-cmake@:3.16,3.18:', type='build')
+    depends_on('mpi', when='+mpi')
+    depends_on('nlohmann-json@3.1.1:')
+    depends_on('spdlog@1.5.0:')
+    depends_on('muparserx@4.0.8:')
+    depends_on('blas')
+    depends_on('cuda@10.1:', when='+cuda')
+
+    variant('mpi', default=True, description='Enable MPI support')
+    variant('gdr', default=True, description='Enable GDR support')
+
+    def setup_build_environment(self, env):
+        env.set('DISABLE_CONAN', 'ON')
+        env.set('DISABLE_DEPENDENCY_INSTALL', '1')
+        env.set("CUDAHOSTCXX", spack_cxx)
+
+    def build_args(self, spec, prefix):
+        args = []
+        args.append('-DDISABLE_CONAN=ON')
+        if '~gdr' in self.spec:
+            args.append('-DAER_DISABLE_GDR=True')
+        else:
+            args.append('-DAER_DISABLE_GDR=False')
+        if '+mpi' in self.spec:
+            args.append('-DAER_MPI=True')
+        else:
+            args.append('-DAER_MPI=False')
+        if '+cuda' in self.spec:
+            args.append('-DAER_THRUST_BACKEND=CUDA')
+            cuda_archs = spec.variants['cuda_arch'].value
+            if 'none' not in cuda_archs:
+                args.append('-DCUDA_NVCC_FLAGS={0}'.
+                            format(' '.join(self.cuda_flags(cuda_archs))))
+        return args

var/spack/repos/builtin/packages/py-qiskit-terra/package.py

@@ -0,0 +1,34 @@
+# Copyright 2013-2021 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)
+
+
+class PyQiskitTerra(PythonPackage):
+    """Qiskit is an open-source SDK for working with quantum computers
+    at the level of extended quantum circuits, operators, and
+    algorithms."""
+
+    homepage = "https://github.com/Qiskit/qiskit-terra"
+    pypi = "qiskit-terra/qiskit-terra-0.18.3.tar.gz"
+
+    version('0.18.3', sha256='8737c8f1f4c6f29ec2fb02d73023f4854a396c33f78f4629a861a3e48fc789cc')
+
+    depends_on('python@3.6:', type=('build', 'run'))
+    depends_on('py-setuptools', type='build')
+    depends_on('py-cython@0.27.1:', type='build')
+
+    depends_on('py-contextvars@2.4:', when='^python@:3.6', type=('build', 'run'))
+    depends_on('py-jsonschema@2.6:', type=('build', 'run'))
+    depends_on('py-retworkx@0.9.0:', type=('build', 'run'))
+    depends_on('py-numpy@1.17:', type=('build', 'run'))
+    depends_on('py-scipy@1.4:', type=('build', 'run'))
+    depends_on('py-ply@3.10:', type=('build', 'run'))
+    depends_on('py-psutil@5:', type=('build', 'run'))
+    depends_on('py-sympy@1.3:', type=('build', 'run'))
+    depends_on('py-dill@0.3:', type=('build', 'run'))
+    depends_on('py-fastjsonschema@2.10:', type=('build', 'run'))
+    depends_on('py-python-constraint@1.4:', type=('build', 'run'))
+    depends_on('py-python-dateutil@2.8.0:', type=('build', 'run'))
+    depends_on('py-symengine@0.7:', type=('build', 'run'))
+    depends_on('py-tweedledum@1.1:1', type=('build', 'run'))

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

@@ -0,0 +1,18 @@
+# Copyright 2013-2021 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)
+
+
+class PyRetworkx(PythonPackage):
+    """A high performance Python graph library implemented in Rust."""
+
+    homepage = "https://github.com/Qiskit/retworkx"
+    pypi = "retworkx/retworkx-0.5.0.tar.gz"
+
+    version('0.10.2', sha256='ba81cb527de7ff338575905bb6fcbebdf2ab18ae800169a77ab863f855bf0951')
+
+    depends_on('python@3.6:', type=('build', 'run'))
+    depends_on('py-setuptools', type='build')
+    depends_on('py-setuptools-rust', type='build')
+    depends_on('py-numpy@1.16.0:', type=('build', 'run'))

var/spack/repos/builtin/packages/py-scikit-build/package.py

@@ -20,8 +20,10 @@ class PyScikitBuild(PythonPackage):
 
     maintainers = ['coreyjadams']
 
+    version('0.12.0', sha256='c32a415d2e7920a4a966b037403c93b02c8a958d8badf3c60abd4b4493f7d988')
     version('0.10.0', sha256='2beec252813b20327072c15e9d997f15972aedcc6a130d0154979ff0fdb1b010')
 
     depends_on('py-setuptools@28.0.0:', type=('build', 'run'))
     depends_on('py-packaging',  type=('build', 'run'))
     depends_on('py-wheel@0.29.0:', type=('build', 'run'))
+    depends_on('py-distro', type=('build', 'run'), when='@0.11:')

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

@@ -12,16 +12,24 @@ class PySymengine(PythonPackage):
     homepage = "https://github.com/symengine/symengine.py"
     pypi = "symengine/symengine-0.2.0.tar.gz"
     git      = "https://github.com/symengine/symengine.py.git"
+    phases = ['install']
 
-    version('develop', branch='master')
+    version('master', branch='master')
+    # pypi source doesn't have necessary files in cmake directory
+    version('0.8.1',
+            url='https://github.com/symengine/symengine.py/archive/refs/tags/v0.8.1.tar.gz',
+            sha256='02fe79e6d5e9b39a1d4e6fee05a2c1d1b10fd032157c7738ed97e32406ffb087')
     version('0.2.0', sha256='78a14aea7aad5e7cbfb5cabe141581f9bba30e3c319690e5db8ad99fdf2d8885')
 
     # Build dependencies
-    depends_on('python@2.7:2.8,3.3:', type=('build', 'run'))
+    depends_on('python@2.7:2.8,3.3:', type=('build', 'run'), when='@0.2.0')
+    depends_on('python@3.6:3', type=('build', 'run'), when='@0.8.1:')
     depends_on('py-setuptools',     type='build')
-    depends_on('py-cython@0.19.1:', type='build')
+    depends_on('py-cython@0.19.1:', type='build', when='@0.2.0')
-    depends_on('cmake@2.8.7:',      type='build')
+    depends_on('py-cython@0.29.24:', type='build', when='@0.8.1:')
-    depends_on('symengine@0.2.0:')
+    depends_on('cmake@2.8.12:',      type='build')
+    depends_on('symengine@0.2.0', when='@0.2.0')
+    depends_on('symengine@0.8.1', when='@0.8.1')
 
-    def build_args(self, spec, prefix):
+    def install_args(self, spec, prefix):
         return ['--symengine-dir={0}'.format(spec['symengine'].prefix)]

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

@@ -0,0 +1,25 @@
+# Copyright 2013-2021 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)
+
+
+class PyTweedledum(PythonPackage):
+    """tweedledum is a library for synthesis, compilation, and
+    optimization of quantum circuits. The library is written to be
+    scalable up to problem sizes in which quantum circuits outperform
+    classical ones. Also, it is meant to be used both independently
+    and alongside established tools."""
+
+    homepage = "https://github.com/boschmitt/tweedledum"
+    pypi = 'tweedledum/tweedledum-1.1.1.tar.gz'
+
+    version('1.1.1', sha256='58d6f7a988b10c31be3faa1faf3e58288ef7e8159584bfa6ded45742f390309f')
+    depends_on('python@3.6:', type=('build', 'run'))
+    depends_on('py-setuptools@42:', type='build')
+    depends_on('py-scikit-build@0.12:', type='build')
+    depends_on('py-cmake@3.18:', type='build')
+    depends_on('py-ninja', type='build')
+    depends_on('py-wheel', type='build')
+    depends_on('eigen@3.3:')
+    depends_on('nlohmann-json@3.9.0:')