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Adding in more unittests for metal library
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mazeau committed Sep 29, 2020
1 parent a8824db commit 79a6263
Showing 1 changed file with 18 additions and 2 deletions.
20 changes: 18 additions & 2 deletions rmgpy/data/surfaceTest.py
Expand Up @@ -33,6 +33,7 @@
from rmgpy import settings
from rmgpy.data.base import Entry
from rmgpy.data.surface import MetalDatabase
from rmgpy.data.base import Database, Entry, DatabaseError

###################################################

Expand All @@ -49,7 +50,7 @@ def tearDown(self):
import rmgpy.data.rmg
rmgpy.data.rmg.database = None

def test_metal_library(self):
def test_load_metal_library(self):
"""Test we can obtain metal parameters from a library"""

test_entry = Entry(
Expand All @@ -72,7 +73,22 @@ def test_metal_library(self):

self.assertEqual(self.database.get_binding_energies(test_entry.label), test_entry.binding_energies)
self.assertEqual(self.database.get_surface_site_density(test_entry.label), test_entry.surface_site_density)
# todo: add a unittest to test loading an entry not in the database returns an error

def test_load_from_label(self):
"""Test we can obtain metal parameters from a string"""

test_pt111 = "Pt111"
self.assertIsNotNone(self.database.get_binding_energies(test_pt111))

test_noexistent = "Pt000"
self.assertRaises(DatabaseError, self.database.get_binding_energies(test_noexistent))

def test_load_all_entries_on_one_metal(self):
"""Test we can load all entries from the database on one metal"""

self.assertEqual(len(self.database.get_all_entries_on_metal("Pt")), 2)
self.assertEqual(len(self.database.get_all_entries_on_metal("Ni")), 2)
self.assertEqual(len(self.database.get_all_entries_on_metal("Co")), 2)

#####################################################

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