152 lines
4.4 KiB
Python
152 lines
4.4 KiB
Python
# coding: utf-8
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from msspec.calculator import MSSPEC
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from msspec.utils import *
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from msspec.misc import set_log_level
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from ase.build import bulk
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from hashlib import md5
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from pickle import dumps
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import unittest
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import sys
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import os
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set_log_level('error')
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RESULTS_FILENAME = os.path.join(os.path.dirname(__file__), 'results.txt')
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def perform_test(obj, funcname, filename=RESULTS_FILENAME):
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f = getattr(obj, '_' + funcname)
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output = md5(dumps(f())).hexdigest()
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results = {}
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with open(filename, 'r') as fd:
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for line in fd:
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k, v = line.split()
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results[k] = v
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k = '{}.{}'.format(obj.__class__.__name__, funcname)
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obj.assertEqual(output, results[k])
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class UtilsTestCase(unittest.TestCase):
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def setUp(self):
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self.a0 = 3.6
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self.cluster = bulk('Cu', a=self.a0, cubic=True)
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self.cluster = self.cluster.repeat((4, 4, 4))
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center_cluster(self.cluster)
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def _test_base_cluster(self):
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output = self.cluster
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output = output.get_positions()
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return output
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def _test_cut_sphere(self):
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output = cut_sphere(self.cluster, radius=self.a0 + .01)
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output = output.get_positions()
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return output
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def _test_cut_plane(self):
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output = cut_plane(self.cluster, z=0.1)
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output = output.get_positions()
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return output
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def test_base_cluster(self):
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return perform_test(self, 'test_base_cluster')
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def test_cut_sphere(self):
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return perform_test(self, 'test_cut_sphere')
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def test_cut_plane(self):
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return perform_test(self, 'test_cut_plane')
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def runTest(self):
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pass
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class PEDCopperTestCase(unittest.TestCase):
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def setUp(self):
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a0 = 3.6 # The lattice parameter in angstroms
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# Create the copper cubic cell
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cluster = bulk('Cu', a=a0, cubic=True)
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# Repeat the cell many times along x, y and z
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cluster = cluster.repeat((4, 4, 4))
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# Put the center of the structure at the origin
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center_cluster(cluster)
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# Keep atoms inside a given radius
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cluster = cut_sphere(cluster, radius=a0 + .01)
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# Keep only atoms below the plane z <= 0
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cluster = cut_plane(cluster, z=0.1)
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# Set the absorber (the deepest atom centered in the xy-plane)
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cluster.absorber = get_atom_index(cluster, 0, 0, -a0)
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# Create a calculator for the PhotoElectron Diffration
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self.calc = MSSPEC(spectroscopy='PED', txt=None)
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# Set the cluster to use for the calculation
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self.calc.set_atoms(cluster)
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def _test_theta_scan(self):
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# Run the calculation
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data = self.calc.get_theta_scan(level='2p3/2')
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return data[-1].cross_section
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#data.save('theta.hdf5')
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#return data[-1]
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def _test_phi_scan(self):
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# Run the calculation
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data = self.calc.get_phi_scan(level='2p3/2', theta=35.)
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return data[-1].cross_section
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def test_theta_scan(self):
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perform_test(self, 'test_theta_scan')
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def test_phi_scan(self):
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perform_test(self, 'test_phi_scan')
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def runTest(self):
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pass
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def tearDown(self):
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self.calc.shutdown()
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def run_tests():
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suite = unittest.TestSuite()
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suite.addTest(UtilsTestCase('test_base_cluster'))
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suite.addTest(UtilsTestCase('test_cut_sphere'))
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suite.addTest(UtilsTestCase('test_cut_plane'))
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suite.addTest(PEDCopperTestCase('test_phi_scan'))
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suite.addTest(PEDCopperTestCase('test_theta_scan'))
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runner = unittest.TextTestRunner(verbosity=2)
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rc = runner.run(suite)
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exit(rc)
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def create_tests_results():
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with open(RESULTS_FILENAME, 'w') as fd:
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pass
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def create_results(obj, *funcs, **kwargs):
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obj.setUp()
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with open(RESULTS_FILENAME, 'a') as fd:
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for funcname in funcs:
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clsname = obj.__class__.__name__
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print(('Generating results for test: {}.{}'.format(clsname, funcname)))
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o = getattr(obj, '_' + funcname)()
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k = '{}.{}'.format(obj.__class__.__name__, funcname)
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fd.write('{} {}\n'.format(k, md5(dumps(o)).hexdigest()))
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obj.tearDown()
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tc = UtilsTestCase()
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create_results(tc, 'test_base_cluster')
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create_results(tc, 'test_cut_sphere')
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create_results(tc, 'test_cut_plane')
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tc = PEDCopperTestCase()
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create_results(tc, 'test_phi_scan')
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create_results(tc, 'test_theta_scan')
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def delete_results_file():
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os.remove(RESULTS_FILENAME)
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