upf2json: add unit tests

aiida/backends/tests/orm/data/test_upf.py

@@ -17,6 +17,7 @@
 import errno
 import tempfile
 import shutil
+import json
 import os
 
 from aiida import orm
@@ -34,8 +35,12 @@ def setUpClass(cls, *args, **kwargs):
         filepath_base = os.path.abspath(os.path.join(__file__, os.pardir, os.pardir, os.pardir, 'fixtures', 'pseudos'))
         filepath_barium = os.path.join(filepath_base, 'Ba.pbesol-spn-rrkjus_psl.0.2.3-tot-pslib030.UPF')
         filepath_oxygen = os.path.join(filepath_base, 'O.pbesol-n-rrkjus_psl.0.1-tested-pslib030.UPF')
+        filepath_oxygen_upf_v1 = os.path.join(filepath_base, 'o_lda_v1.2.uspp.F.UPF')
+        filepath_oxygen_json = os.path.join(filepath_base, 'O.json')
+        filepath_barium_json = os.path.join(filepath_base, 'Ba.json')
         cls.pseudo_barium = orm.UpfData(file=filepath_barium).store()
         cls.pseudo_oxygen = orm.UpfData(file=filepath_oxygen).store()
+        cls.pseudo_oxygen_upf1 = orm.UpfData(file=filepath_oxygen_upf_v1).store()
 
     def setUp(self):
         """Setup a temporary directory to store UPF files."""
@@ -247,6 +252,22 @@ def test_missing_element_upf_v1(self):
         with self.assertRaises(ParsingError):
             _ = parse_upf(path_to_upf, check_filename=True)
 
+    def test_upf1_to_json_oxygen(self):
+        """Test UPF check Oxygen UPF1 pp conversion"""
+        json_string, _ = self.pseudo_oxygen_upf1._prepare_json()
+        filepath_base = os.path.abspath(os.path.join(__file__, os.pardir, os.pardir,
+                                                     os.pardir, 'fixtures', 'pseudos'))
+        path_to_reference_json = os.path.join(filepath_base, 'O_raw.json')
+        self.AssertEqual(json_string, path_to_reference_json)
+
+    def test_upf2_to_json_barium(self):
+        """Test UPF check Oxygen UPF1 pp conversion"""
+        json_string, _ = self.pseudo_barium._prepare_json()
+        filepath_base = os.path.abspath(os.path.join(__file__, os.pardir, os.pardir,
+                                                     os.pardir, 'fixtures', 'pseudos'))
+        path_to_reference_json = os.path.join(filepath_base, 'Ba_raw.json')
+        self.AssertEqual(json_string, path_to_reference_json)
+
     def test_invalid_element_upf_v1(self):
         """Test parsers exception on invalid element name in UPF v1."""