def test_init(self):
"""Test project.Project()"""
if self.has_projects:
# ZrO test project construction
proj = project.Project(self.ZrO_dir, verbose=False)
self.assertEqual(proj.path, self.ZrO_dir)
self.assertEqual(proj.name, "ZrO")
def test_init(self):
"""Test project.Selection()"""
if self.has_projects:
# ZrO test project construction
proj = project.Project(self.ZrO_dir, verbose=False)
sel = project.Selection(proj)
self.assertIs(sel.proj, proj)
self.assertEqual(sel.path, "MASTER")
self.assertEqual(sel.all, True)
def test_composition_axes(self):
"""Test CompositionAxes"""
if self.has_projects:
proj = project.Project(self.ZrO_dir, verbose=False)
comp_axes = proj.composition_axes
self.assertIs(proj.composition_axes, comp_axes)
self.assertEqual(comp_axes.name, '0')
self.assertEqual(comp_axes.components, ['Zr', 'Va', 'O'])
self.assertEqual(comp_axes.n_independent_compositions, 1)
self.assertEqual(comp_axes.mol_formula, 'Zr(2)Va(2-2a)O(2a)')
self.assertEqual(comp_axes.param_formula, 'a(0.5-0.25Va+0.25O)')
self.assertTrue(
np.allclose(comp_axes.end_members['origin'],
np.array([2., 2., 0.])))
self.assertTrue(
np.allclose(comp_axes.end_members['a'], np.array([2., 0.,
2.])))
def test_prim(self):
"""Test Prim"""
if self.has_projects:
proj = project.Project(self.ZrO_dir, verbose=False)
prim = proj.prim
self.assertIs(prim.proj, proj)
self.assertIs(proj.prim, prim)
self.assertTrue(
np.allclose(
prim.lattice_matrix,
np.array([[3.23398686, -1.61699343, -0.],
[0., 2.80071477, 0.], [0., 0., 5.16867834]])))
self.assertAlmostEqual(prim.lattice_parameters['a'],
3.23398686,
places=6)
self.assertAlmostEqual(prim.lattice_parameters['b'],
3.23398686,
places=6)
self.assertAlmostEqual(prim.lattice_parameters['c'],
5.16867834,
places=6)
self.assertAlmostEqual(prim.lattice_parameters['alpha'],
90.,
places=6)
self.assertAlmostEqual(prim.lattice_parameters['beta'],
90.,
places=6)
self.assertAlmostEqual(prim.lattice_parameters['gamma'],
120.,
places=6)
#print prim.basis
self.assertEqual(prim.coordinate_mode, 'Fractional')
self.assertEqual(prim.lattice_symmetry_s, 'D6h')
self.assertEqual(prim.lattice_symmetry_hm, '6/mmm')
self.assertEqual(prim.lattice_system, 'hexagonal')
self.assertEqual(prim.crystal_symmetry_s, 'D6h')
self.assertEqual(prim.crystal_symmetry_hm, '6/mmm')
self.assertEqual(prim.crystal_system, 'hexagonal')
self.assertEqual(prim.crystal_family, 'hexagonal')
self.assertEqual(prim.space_group_number, '191:194')
self.assertEqual(prim.components, ['Zr', 'Va', 'O'])
self.assertEqual(prim.elements, ['Zr', 'Va', 'O'])
self.assertEqual(prim.n_independent_compositions, 1)
self.assertEqual(prim.degrees_of_freedom, ['occupation'])
def test_save(self):
"""Test Selection.save, Selection.saveas"""
if self.has_projects:
# ZrO test project construction
proj = project.Project(self.ZrO_dir, verbose=False)
proj.capture("select --set-on")
# we'll set 'selected' based on the scel_size
Nconfig = 336
sel = project.Selection(proj)
self.assertEqual(sel.data.shape, (Nconfig, 2))
self.assertEqual(sel.data['selected'].sum(), Nconfig)
sel.query(['scel_size'])
sel.data.loc[:, 'selected'] = sel.data['scel_size'] < 3
self.assertEqual(sel.data['selected'].sum(), 13)
# saveas new selection file
test_select = join(proj.path, 'test_select')
if os.path.isfile(test_select):
os.remove(test_select)
new_sel = sel.saveas(test_select)
self.assertEqual(new_sel.data.shape, (336, 3))
self.assertEqual(new_sel.data['selected'].sum(), 13)
# saveas an existing file should raise
self.assertRaises(Exception, lambda x: sel.saveas(test_select))
# then save the original selection back to the MASTER list
sel.save()
# then reload and check
read_sel = project.Selection(proj, all=False)
self.assertEqual(read_sel.data.shape, (13, 2))
# reload 'new_sel' and check
read_new_sel = project.Selection(proj, test_select, all=False)
self.assertEqual(read_new_sel.data.shape, (13, 3))
self.assertEqual(read_new_sel.data['selected'].sum(), 13)
if os.path.isfile(test_select):
os.remove(test_select)
def test_data(self):
"""Test Selection.data"""
if self.has_projects:
# ZrO test project construction
proj = project.Project(self.ZrO_dir, verbose=False)
proj.capture("select --set-on")
sel = project.Selection(proj)
Nconfig = 336
self.assertEqual(sel.all, True)
self.assertEqual(sel.data.shape, (Nconfig, 2))
self.assertEqual(sel.data.columns[0], 'configname')
self.assertEqual(sel.data.columns[1], 'selected')
self.assertEqual(sel.data.dtypes[0], 'object')
self.assertEqual(sel.data.dtypes[1], 'bool')
self.assertEqual(list(sel.data['selected']), [True] * Nconfig)
# selections are not automatically updated
proj.capture("select --set-off")
self.assertEqual(list(sel.data['selected']), [True] * Nconfig)
# and query will not overwrite existing data
sel.query(["selected"])
self.assertEqual(list(sel.data['selected']), [True] * Nconfig)
# unless you query w/force
sel.query(["selected"], force=True)
self.assertEqual(list(sel.data['selected']), [False] * Nconfig)
# this will add a column
sel.query(['comp'])
self.assertEqual(sel.data.shape, (Nconfig, 3))
self.assertEqual(sel.data.columns[2], 'comp(a)')
self.assertEqual(sel.data.dtypes[2], 'float64')
# Check 'all' constructor arg
proj.capture("select --set 'lt(scel_size,3)'")
sel = project.Selection(proj, all=True)
self.assertEqual(sel.data.shape, (Nconfig, 2))
sel = project.Selection(proj, all=False)
self.assertEqual(sel.data.shape, (13, 2))
def test_checkhull(self):
"""Test casm-learn --exRFE"""
if self.has_projects:
# ZrO test project construction
proj = project.Project(self.ZrO_dir, verbose=False)
# files and directories
tmp_dir = join(proj.path, '.casm', 'tmp')
fit_dir = join(proj.path, 'fit')
fit_RFE = join(fit_dir, 'fit_RFE.json')
default_bset = join(self.ZrO_dir, 'basis_sets', 'bset.default')
default_bspecs = join(default_bset, 'bspecs.json')
test_bset = join(self.ZrO_dir, 'basis_sets', 'bset.test')
test_bspecs = join(test_bset, 'bspecs.json')
test_clex = join(self.ZrO_dir, 'cluster_expansions',
'clex.formation_energy', 'calctype.default',
'ref.default', 'bset.test')
test_eci = join(test_clex, 'eci.test', 'eci.json')
# setup
def _clean():
if os.path.exists(tmp_dir):
shutil.rmtree(tmp_dir)
if os.path.exists(fit_dir):
shutil.rmtree(fit_dir)
if os.path.exists(test_bset):
shutil.rmtree(test_bset)
if os.path.exists(test_clex):
shutil.rmtree(test_clex)
_clean()
os.mkdir(fit_dir)
# test 'casm-learn --exREF'
testargs = ["casm-learn", "--exRFE"]
with contexts.captured_output(wd=fit_dir) as (sout, serr):
with contexts.patch.object(sys, 'argv', testargs):
casm_learn.main()
input = json.loads(sout.getvalue())
self.assertEqual(input['feature_selection']['method'], 'RFE')
self.assertEqual(input['estimator']['method'], 'LinearRegression')
# set random_state for CV score
input['problem_specs']['cv']['kwargs']['random_state'] = 0
# have 'checkhull' only checking training configs
input['checkhull'] = {'selection': 'train', 'write_results': True}
# save 'fit_RFE.json'
with open(fit_RFE, 'wb') as f:
f.write(six.u(json.dumps(input, indent=2)).encode('utf-8'))
# create 'test' bset and eci
proj.capture('settings --new-bset test')
proj.capture('settings --new-eci test')
shutil.copyfile(default_bspecs, test_bspecs)
stdout, stderr, returncode = proj.capture('bset -u')
#print("OK 1")
# create 'train' selection
with contexts.captured_output(wd=fit_dir) as (sout, serr):
proj.capture(
"select --set 'and(is_calculated,lt(comp(a),0.695))' -o train"
)
#print("OK 2")
# fit
testargs = 'casm-learn -s fit_RFE.json --quiet'.split()
#print testargs
with contexts.captured_output(wd=fit_dir) as (sout, serr):
with contexts.patch.object(sys, 'argv', testargs):
casm_learn.main()
self.assertTrue(
os.path.exists(join(fit_dir, 'fit_RFE_halloffame.pkl')))
self.assertTrue(os.path.exists(join(fit_dir, 'fit_RFE_specs.pkl')))
#print("OK 3")
# view hall of fame
testargs = 'casm-learn -s fit_RFE.json --hall --quiet'.split()
#print testargs
with contexts.captured_output(wd=fit_dir) as (sout, serr):
with contexts.patch.object(sys, 'argv', testargs):
casm_learn.main()
lines = sout.getvalue().splitlines()
res = dict(zip(lines[0].split(), lines[2].split()))
self.assertEqual(len(lines), 3)
self.assertEqual(res['Selected'],
'0111001101000000001101001001000100010010...')
self.assertEqual(int(res['#Selected']), 25)
self.assertAlmostEqual(float(res['CV']),
0.016540883) # depends on 'random_state'
self.assertAlmostEqual(float(res['RMS']), 0.014697276)
self.assertAlmostEqual(float(res['wRMS']), 0.014697276)
self.assertEqual(res['Estimator'], 'LinearRegression')
self.assertEqual(res['FeatureSelection'], 'RFE')
#print("OK 4")
# check data in pickle file
hall = learn.open_halloffame(
join(fit_dir, 'fit_RFE_halloffame.pkl'))
self.assertEqual(len(hall), 1)
# open input file and set default values
input = learn.open_input(fit_RFE)
#testargs = 'casm-learn -s fit_RFE.json --checkhull --indiv 0 --quiet'.split()
#print testargs
with contexts.working_dir(wd=fit_dir):
learn.checkhull(input, hall, indices=[0], verbose=False)
self.assertTrue(
os.path.exists(join(fit_dir, 'checkhull_fit_RFE_0_dft_gs')))
self.assertTrue(
os.path.exists(join(fit_dir, 'checkhull_fit_RFE_0_clex_gs')))
