Configuring Travis (#32)

* Configuring Travis

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* Both badges

Author: Strilanc

.gitignore

@@ -39,6 +39,7 @@ pip-log.txt
 pip-delete-this-directory.txt
 
 # Unit test / coverage reports
+.pytest_cache/
 htmlcov/
 .tox/
 .coverage

.travis.yml

@@ -0,0 +1,41 @@
+sudo: false
+language: python
+matrix:
+  include:
+  - os: linux
+    python: "2.7"
+    addons:
+      apt:
+        sources: ['ubuntu-toolchain-r-test']
+        packages: ['gcc-4.9', 'g++-4.9']
+    env: CC=gcc-4.9 CXX=g++-4.9 PYTHON=2.7
+  - os: linux
+    python: "3.4"
+    addons:
+      apt:
+        sources: ['ubuntu-toolchain-r-test']
+        packages: ['gcc-4.9', 'g++-4.9']
+    env: CC=gcc-4.9 CXX=g++-4.9 PYTHON=3.4
+  - os: linux
+    python: "3.5"
+    addons:
+      apt:
+        sources: ['ubuntu-toolchain-r-test']
+        packages: ['gcc-4.9', 'g++-4.9']
+    env: CC=gcc-4.9 CXX=g++-4.9 PYTHON=3.5
+  - os: linux
+    python: "3.6"
+    addons:
+      apt:
+        sources: ['ubuntu-toolchain-r-test']
+        packages: ['gcc-4.9', 'g++-4.9']
+    env: CC=gcc-4.9 CXX=g++-4.9 PYTHON=3.6
+
+before_install:
+  - pip install --upgrade pip setuptools wheel
+
+install:
+  - pip install -r requirements.txt
+  - pip install .
+
+script: pytest .

README.rst

@@ -4,7 +4,8 @@ OpenFermion-PySCF
 .. image:: https://badge.fury.io/py/openfermionpyscf.svg
     :target: https://badge.fury.io/py/openfermionpyscf
 
-.. image:: https://img.shields.io/badge/python-2.7%2C%203.4%2C%203.5%2C%203.6-brightgreen.svg
+.. image:: https://travis-ci.org/quantumlib/OpenFermion-PySCF.svg?branch=master
+    :target: https://travis-ci.org/quantumlib/OpenFermion-PySCF
 
 `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.

openfermionpyscf/tests/_pyscf_molecular_data_test.py

@@ -14,64 +14,61 @@
 from __future__ import absolute_import
 
 import numpy
-import unittest
 
 from openfermionpyscf import prepare_pyscf_molecule
 from openfermionpyscf import PyscfMolecularData
 from pyscf import scf, mp, ci, cc, fci
 
 
-class PyscfMolecularDataTest(unittest.TestCase):
+geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
+basis = '6-31g'
+multiplicity = 1
+charge = 0
+molecule = PyscfMolecularData(geometry,
+                              basis,
+                              multiplicity,
+                              charge)
 
-    def setUp(self):
-        geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
-        basis = '6-31g'
-        multiplicity = 1
-        charge = 0
-        self.molecule = PyscfMolecularData(geometry,
-                                           basis,
-                                           multiplicity,
-                                           charge)
+mol = prepare_pyscf_molecule(molecule)
+mol.verbose = 0
+molecule._pyscf_data['mol'] = mol
+molecule._pyscf_data['scf'] = mf = scf.RHF(mol).run()
+molecule._pyscf_data['mp2'] = mp.MP2(mf).run()
+molecule._pyscf_data['cisd'] = ci.CISD(mf).run()
+molecule._pyscf_data['ccsd'] = cc.CCSD(mf).run()
+molecule._pyscf_data['fci'] = fci.FCI(mf).run()
 
-        mol = prepare_pyscf_molecule(self.molecule)
-        mol.verbose = 0
-        self.molecule._pyscf_data['mol'] = mol
-        self.molecule._pyscf_data['scf'] = mf = scf.RHF(mol).run()
-        self.molecule._pyscf_data['mp2'] = mp.MP2(mf).run()
-        self.molecule._pyscf_data['cisd'] = ci.CISD(mf).run()
-        self.molecule._pyscf_data['ccsd'] = cc.CCSD(mf).run()
-        self.molecule._pyscf_data['fci'] = fci.FCI(mf).run()
 
-    def test_accessing_rdm(self):
-        molecule = self.molecule
-        mo = molecule.canonical_orbitals
-        overlap = molecule.overlap_integrals
-        h1 = molecule.one_body_integrals
-        h2 = molecule.two_body_integrals
-        mf = molecule._pyscf_data['scf']
-        e_core = mf.energy_nuc()
+def test_accessing_rdm():
+    mo = molecule.canonical_orbitals
+    overlap = molecule.overlap_integrals
+    h1 = molecule.one_body_integrals
+    h2 = molecule.two_body_integrals
+    mf = molecule._pyscf_data['scf']
+    e_core = mf.energy_nuc()
 
-        rdm1 = molecule.cisd_one_rdm
-        rdm2 = molecule.cisd_two_rdm
-        e_ref = molecule._pyscf_data['cisd'].e_tot
-        e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
-                 numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
-        self.assertAlmostEqual(e_tot, e_ref, 9)
+    rdm1 = molecule.cisd_one_rdm
+    rdm2 = molecule.cisd_two_rdm
+    e_ref = molecule._pyscf_data['cisd'].e_tot
+    e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
+             numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
+    numpy.testing.assert_almost_equal(e_tot, e_ref, 9)
 
-        rdm1 = molecule.ccsd_one_rdm
-        rdm2 = molecule.ccsd_two_rdm
-        e_ref = molecule._pyscf_data['ccsd'].e_tot
-        e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
-                 numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
-        self.assertAlmostEqual(e_tot, e_ref, 7)
+    rdm1 = molecule.ccsd_one_rdm
+    rdm2 = molecule.ccsd_two_rdm
+    e_ref = molecule._pyscf_data['ccsd'].e_tot
+    e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
+             numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
+    numpy.testing.assert_almost_equal(e_tot, e_ref, 7)
 
-        rdm1 = molecule.fci_one_rdm
-        rdm2 = molecule.fci_two_rdm
-        #e_ref = molecule._pyscf_data['fci'].e_tot
-        e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
-                 numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
-        self.assertAlmostEqual(e_tot, -1.1516827321, 9)
+    rdm1 = molecule.fci_one_rdm
+    rdm2 = molecule.fci_two_rdm
+    #e_ref = molecule._pyscf_data['fci'].e_tot
+    e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
+             numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
+    numpy.testing.assert_almost_equal(e_tot, -1.1516827321, 9)
+
+    ccsd_t1 = molecule.ccsd_single_amps
+    ccsd_t2 = molecule.ccsd_double_amps
 
-        ccsd_t1 = molecule.ccsd_single_amps
-        ccsd_t2 = molecule.ccsd_double_amps
 

openfermionpyscf/tests/_run_pyscf_test.py

@@ -13,33 +13,27 @@
 """Tests many modules to call pyscf functions."""
 from __future__ import absolute_import
 
-import numpy
-import unittest
-
 from openfermion.hamiltonians import MolecularData
 from openfermionpyscf import run_pyscf
 from openfermionpyscf import PyscfMolecularData
 
 
-class RunPyscfTest(unittest.TestCase):
-
-    def setUp(self):
-        geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
-        basis = '6-31g'
-        multiplicity = 1
-        charge = 0
-        self.molecule = MolecularData(geometry,
-                                      basis,
-                                      multiplicity,
-                                      charge)
-
-    def test_run_pyscf(self):
-        new_mole = run_pyscf(self.molecule,
-                             run_scf=True,
-                             run_mp2=True,
-                             run_cisd=True,
-                             run_ccsd=True,
-                             run_fci=True,
-                             verbose=1)
-        self.assertTrue(isinstance(new_mole, PyscfMolecularData))
-
+geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
+basis = '6-31g'
+multiplicity = 1
+charge = 0
+molecule = MolecularData(geometry,
+                         basis,
+                         multiplicity,
+                         charge)
+
+
+def test_run_pyscf():
+    new_mole = run_pyscf(molecule,
+                         run_scf=True,
+                         run_mp2=True,
+                         run_cisd=True,
+                         run_ccsd=True,
+                         run_fci=True,
+                         verbose=1)
+    assert isinstance(new_mole, PyscfMolecularData)

requirements.txt

@@ -1 +1,3 @@
 openfermion>=0.5
+pyscf
+pytest