Merge pull request #260 from nomad-coe/add_author_jfrodlova

added author

CITATION.cff

@@ -17,6 +17,9 @@ authors:
   - given-names: Adam
     family-names: Fekete
     orcid: 'https://orcid.org/0000-0002-6263-897X'
+  - given-names: Jitka
+    family-names: Frodlová
+    orcid: 'https://orcid.org/0000-0002-3113-9641'
   - given-names: Luca M.
     family-names: Ghiringhelli
     orcid: 'https://orcid.org/0000-0001-5099-3029'

README.md

@@ -123,4 +123,4 @@ pip install -e "electronic-parsers[dev]"
 Running the parser now, will use the parser's Python code from the clone project.
 
 ## How to cite this work
-Ladines, A.N., Chang, T., Daelman, N., Fekete, A., Ghiringhelli, L.M., Himanen, L., Ilyas, A., Nakhaee, Ondračka, P., M. Pizarro, Rudzinski, J.F., & Scheidgen, M Atomistic Parsers [Computer software]. https://doi.org/10.5281/zenodo.13880705
+Ladines, A.N., Chang, T., Daelman, N., Fekete, A., Frodlová, J., Ghiringhelli, L.M., Himanen, L., Ilyas, A., Nakhaee, Ondračka, P., M. Pizarro, Rudzinski, J.F., & Scheidgen, M Atomistic Parsers [Computer software]. https://doi.org/10.5281/zenodo.13880705

pyproject.toml

@@ -31,7 +31,7 @@ dev = [
     'pytest-timeout==1.4.2',
     'pytest-cov==2.7.1',
     'astroid==2.11.7',
-    'typing-extensions==4.4.0',
+    'typing-extensions==4.7.1',
     'ruff==0.1.8'
 ]
 # these are extra deps for nomad infra as a result of using nomad.search

tests/test_oceanparser.py

@@ -21,6 +21,7 @@
 
 from nomad.datamodel import EntryArchive
 from electronicparsers.ocean import OceanParser
+from electronicparsers.ocean.metainfo.ocean import x_ocean_screen_parameters
 
 
 def approx(value, abs=0, rel=1e-6):
@@ -61,8 +62,10 @@ def test_tio2(parser):
     assert sec_bse.core_hole.solver == 'Lanczos-Haydock'
     assert sec_bse.core_hole.mode == 'absorption'
     assert sec_bse.core_hole.broadening.to('eV').magnitude == approx(0.89)
+
     sec_ocean_screen = sec_method[-1].x_ocean_screen
-    assert sec_ocean_screen.m_mod_count == 22
+    for screen_param in x_ocean_screen_parameters.m_def.quantities:
+        assert sec_ocean_screen.m_is_set(screen_param)
     assert sec_ocean_screen.x_ocean_dft_energy_range == approx(150.0)
 
     # Calculation

tests/test_psi4parser.py

@@ -135,11 +135,16 @@ def test_ecp_basis(parser):
     assert method[5].electronic.method == 'RHF'
 
     calc = archive.run[0].calculation
-    assert len(calc) == 5
+    assert len(calc) in (5, 6)
     assert calc[3].energy.total.value.magnitude == approx(-1.29372859e-15)
     assert calc[4].scf_iteration[1].energy.total.value.magnitude == approx(
         -3.00651252e-14
     )
+    if len(calc) == 6:  # cover failed calculation step
+        assert calc[-1].calculations_ref is None
+        assert calc[-1].method_ref == archive.run[0].method[5]
+        assert calc[-1].system_ref == archive.run[0].system[5]
+        # TODO: add check for basis set to really identify the failed step
 
 
 def test_dft(parser):