Merge pull request #342 from naik-aakash/update_pymatgen

pin min pymatgen version > lobster 5.0/5.1 support

Author: naik-aakash

pyproject.toml

@@ -29,7 +29,7 @@ classifiers = [
 ]
 requires-python = ">=3.10,<3.13"
 dependencies = [
-     "pymatgen>=2024.9.10",
+     "pymatgen>=2024.10.22",
      "numpy<3.0.0",
      "typing",
 ]

tests/cohp/test_analyze.py

@@ -888,6 +888,11 @@ def test_icohp_sum_cdf(self, analyse_cdf_comp_range):
             abs=0.10,
         )
 
+    def test_analyse_aln_v51(self, analyse_aln_v51):
+        # Test if analyse module works with version 5.1 of lobster
+        assert analyse_aln_v51.condensed_bonding_analysis["formula"] == "AlN"
+        assert analyse_aln_v51.condensed_bonding_analysis["type_charges"] == "Mulliken"
+
     def test_exception(self):
         with pytest.raises(ValueError):  # noqa: PT011
             self.analyse_batao2n1 = Analysis(

tests/conftest.py

@@ -700,6 +700,11 @@ def icohplist_nacl():
     return Icohplist(filename=TestDir / "test_data/NaCl_comp_range/ICOHPLIST.lobster.gz")
 
 
+@pytest.fixture
+def icohplist_aln_v51():
+    return Icohplist(filename=TestDir / "test_data/AlN_v51/ICOHPLIST.lobster.gz")
+
+
 @pytest.fixture
 def icooplist_nacl():
     return Icohplist(filename=TestDir / "test_data/NaCl_comp_range/ICOOPLIST.lobster.gz")
@@ -724,3 +729,15 @@ def k3sb_dos():
         doscar=TestDir / "test_data/K3Sb/DOSCAR.LSO.lobster.gz",
         structure_file=TestDir / "test_data/K3Sb/POSCAR.gz",
     )
+
+
+@pytest.fixture
+def analyse_aln_v51():
+    return Analysis(
+        path_to_poscar=TestDir / "test_data/AlN_v51/POSCAR.lobster.vasp.gz",
+        path_to_cohpcar=TestDir / "test_data/AlN_v51/COHPCAR.lobster.gz",
+        path_to_icohplist=TestDir / "test_data/AlN_v51/ICOHPLIST.lobster.gz",
+        path_to_charge=TestDir / "test_data/AlN_v51/CHARGE.lobster.gz",
+        which_bonds="cation-anion",
+        cutoff_icohp=0.1,
+    )