Merge pull request #146 from Exabyte-io/feat/SOF-7417

SOF-7417: consider non-collinear case while parsing qe bandstructure

Author: pranabdas

.github/workflows/cicd.yml

@@ -8,7 +8,7 @@ concurrency:
 
 jobs:
   run-linter:
-    runs-on: ubuntu-20.04
+    runs-on: ubuntu-22.04
     strategy:
       matrix:
         python-version:
@@ -36,7 +36,7 @@ jobs:
           python-version: ${{ matrix.python-version }}
 
   run-tests:
-    runs-on: ubuntu-20.04
+    runs-on: ubuntu-22.04
     strategy:
       matrix:
         python-version:

express/parsers/apps/espresso/formats/xml/xml_post64.py

@@ -127,7 +127,6 @@ def eigenvalues_at_kpoints(self) -> list:
         all_kpoints = []
         bs_tag = self.root.find(self.band_structure_tag)
         is_lsda = self._get_xml_tag_value(bs_tag.find("lsda"))
-        is_noncolinear = self._get_xml_tag_value(bs_tag.find("noncolin"))
 
         if is_lsda:
             nband = int(bs_tag.find("nbnd_up").text)
@@ -144,10 +143,7 @@ def eigenvalues_at_kpoints(self) -> list:
             }
             if is_lsda:
                 kpoint_dict["eigenvalues"] = self.__process_ks_lsda(ks_entry, nband)
-
-            # TODO: implement noncolinear spin magnetization case, values come in pairs
-            elif is_noncolinear:
-                raise NotImplementedError("Noncolinear spin magnetization case not implemented")
+            # below clause is applicable to both non-magnetic and non-collinear magnetic cases
             else:
                 kpoint_dict["eigenvalues"] = self.__process_ks_non_mag(ks_entry)
 

express/properties/non_scalar/bandgaps.py

@@ -157,7 +157,7 @@ def _find_gap(
         Returns:
             tuple: a (gap, k1, k2) tuple where k1 and k2 are the indices of the valence and conduction k-points.
         """
-        if occupations.ptp() > 0:
+        if np.ptp(occupations) > 0:
             # Some band must be crossing fermi-level. Hence, we return zero for band gap and the actual k-points
             kv = kc = occupations.argmax()
             return 0.0, kv, kc

express/properties/non_scalar/two_dimensional_plot/band_structure.py

@@ -16,7 +16,16 @@ class BandStructure(TwoDimensionalPlotProperty):
 
     def __init__(self, name, parser, *args, **kwargs):
         super(BandStructure, self).__init__(name, parser, *args, **kwargs)
-        self.nspins = self.parser.nspins()
+        # There could be three possibilities for nspins:
+        #   (1) non-magnetic ==> nspins = 1
+        #   (2) collinear magnetic (LSDA) ==> nspins = 2
+        #   (3) non-collinear magnetic ==> nspins = 4
+        # Prior to Quantum ESPRESSO version 6.4, the XML output contains the tag
+        # NUMBER_OF_SPIN_COMPONENTS, which is set to 4 for non-collinear case,
+        # and we return the same for versions above 6.4 if noncolin is True.
+        # However, for non-collinear magnetic case there is one eigenvalue per
+        # k-point. Here we override nspins for non-collinear case.
+        self.nspins = 1 if self.parser.nspins() == 4 else self.parser.nspins()
 
         self.eigenvalues_at_kpoints = self.parser.eigenvalues_at_kpoints()
         if kwargs.get("remove_non_zero_weight_kpoints", False):

pyproject.toml

@@ -23,7 +23,7 @@ dependencies = [
     # "rdkit-pypi>=2022.3.5",
     "jarvis-tools>=2023.12.12",
     # To avoid module 'numpy.linalg._umath_linalg' has no attribute '_ilp64' in Colab
-    # "numpy==1.23.5",
+    "numpy>=1.24.4,<2",
 ]
 
 [project.optional-dependencies]