Add setup and header (#4)

Author: damiansteiger

fermilibpluginpyscf/__init__.py

@@ -1 +1,22 @@
-from ._run_pyscf import run_pyscf
+#   Licensed under the Apache License, Version 2.0 (the "License");
+#   you may not use this file except in compliance with the License.
+#   You may obtain a copy of the License at
+#
+#       http://www.apache.org/licenses/LICENSE-2.0
+#
+#   Unless required by applicable law or agreed to in writing, software
+#   distributed under the License is distributed on an "AS IS" BASIS,
+#   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+#   See the License for the specific language governing permissions and
+#   limitations under the License.
+
+"""
+FermiLib plugin to interface with PySCF.
+"""
+
+from ._version import __version__
+
+try:
+	from ._run_pyscf import run_pyscf
+except ImportError:
+	raise Exception("Please install PySCF.")

fermilibpluginpyscf/_version.py

@@ -0,0 +1,14 @@
+#   Licensed under the Apache License, Version 2.0 (the "License");
+#   you may not use this file except in compliance with the License.
+#   You may obtain a copy of the License at
+#
+#       http://www.apache.org/licenses/LICENSE-2.0
+#
+#   Unless required by applicable law or agreed to in writing, software
+#   distributed under the License is distributed on an "AS IS" BASIS,
+#   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+#   See the License for the specific language governing permissions and
+#   limitations under the License.
+
+"""Define version number here and read it from setup.py automatically"""
+__version__ = "0.1a0"

requirements.txt

@@ -0,0 +1 @@
+fermilib

setup.py

@@ -0,0 +1,23 @@
+from setuptools import setup, find_packages
+
+# This reads the __version__ variable from fermilibpluginpyscf/_version.py
+exec(open('fermilibpluginpyscf/_version.py').read())
+# Readme file as long_description:
+long_description = open('README.rst').read()
+# Read in requirements.txt
+requirements = open('requirements.txt').readlines()
+requirements = [r.strip() for r in requirements]
+
+
+setup(
+    name='fermilibpluginpyscf',
+    version=__version__,
+    author='FermiLib plugin PySCF developers',
+    author_email='[email protected]',
+    url='http://www.projectq.ch',
+    description='A plugin allowing FermiLib to interface with PySCF.',
+    long_description=long_description,
+    install_requires=requirements,
+    license='Apache 2',
+    packages=find_packages()
+)