Bring OF-psi4 into compliance with OF reorg (#51)

* Bring OF-psi4 into compliance with OF reorg

OF-psi4 now correctly imports MolecularData

gitignore is updated to ignore pycharm files

* Update version for OF-parity

+ Clean up badge and non-used imports

Author: ncrubin

.gitignore

@@ -73,3 +73,6 @@ ENV/
 /site
 
 *.lprof
+
+# no pycharm
+.idea*

README.rst

@@ -4,8 +4,9 @@ OpenFermion-PySCF
 .. image:: https://badge.fury.io/py/openfermionpyscf.svg
     :target: https://badge.fury.io/py/openfermionpyscf
 
-.. image:: https://travis-ci.org/quantumlib/OpenFermion-PySCF.svg?branch=master
-    :target: https://travis-ci.org/quantumlib/OpenFermion-PySCF
+.. image:: https://github.com/quantumlib/OpenFermion-PySCF/workflows/Continuous%20Integration/badge.svg
+    :target: https://github.com/quantumlib/OpenFermion-PySCF/actions?query=workflow%3A%22Continuous+Integration%22
+
 
 `OpenFermion <http://openfermion.org>`__ is an open source library (licensed under Apache 2) for compiling and analyzing quantum algorithms which simulate fermionic systems.
 This plugin library allows the electronic structure package `PySCF <http://github.com/sunqm/pyscf>`__ (licensed under BSD-2-Clause) to interface with OpenFermion.

examples/generate_data.py

@@ -13,7 +13,7 @@
 """This is a simple script for generating data."""
 import os
 
-from openfermion.hamiltonians import make_atomic_ring
+from openfermion.chem import make_atomic_ring
 
 from openfermionpyscf import run_pyscf
 

examples/generate_diatomic.py

@@ -13,7 +13,7 @@
 """This is a simple script for generating data."""
 import os
 
-from openfermion.hamiltonians import MolecularData
+from openfermion.chem import MolecularData
 
 from openfermionpyscf import run_pyscf
 

examples/openfermionpyscf_demo.ipynb

@@ -15,8 +15,8 @@
 import numpy
 import warnings
 
-from openfermion.hamiltonians import (make_atom, make_atomic_ring,
-                                      MolecularData, periodic_table)
+from openfermion.chem import (make_atom, make_atomic_ring,
+                              MolecularData, periodic_table)
 
 
 def latex_name(molecule):

examples/plotter.py

@@ -17,7 +17,7 @@
 from pyscf import ao2mo
 from pyscf import scf
 from pyscf.cc.addons import spatial2spin
-from openfermion.hamiltonians import MolecularData
+from openfermion.chem import MolecularData
 
 
 class PyscfMolecularData(MolecularData):

openfermionpyscf/_pyscf_molecular_data.py

@@ -17,7 +17,6 @@
 from functools import reduce
 
 import numpy
-import pyscf
 from pyscf import gto, scf, ao2mo, ci, cc, fci, mp
 
 from openfermion import MolecularData

openfermionpyscf/_run_pyscf.py

@@ -11,4 +11,4 @@
 #   limitations under the License.
 
 """Define version number here and read it from setup.py automatically"""
-__version__ = "0.4"
+__version__ = "0.5"

openfermionpyscf/_version.py

@@ -13,7 +13,7 @@
 """Tests many modules to call pyscf functions."""
 from __future__ import absolute_import
 
-from openfermion.hamiltonians import MolecularData
+from openfermion.chem import MolecularData
 from openfermionpyscf import run_pyscf
 from openfermionpyscf import PyscfMolecularData