Merge branch 'master' of github.com:materialsproject/pymatgen

Author: shyuep

src/pymatgen/io/ase.py

@@ -13,7 +13,7 @@
 import numpy as np
 from monty.json import MontyDecoder, MSONable, jsanitize
 
-from pymatgen.core.structure import Molecule, Structure
+from pymatgen.core.structure import Lattice, Molecule, Structure
 
 try:
     from ase.atoms import Atoms
@@ -103,7 +103,7 @@ def get_atoms(structure: SiteCollection, msonable: bool = True, **kwargs) -> MSO
         symbols = [str(site.specie.symbol) for site in structure]
         positions = [site.coords for site in structure]
         if hasattr(structure, "lattice"):
-            pbc = True
+            pbc = getattr(structure.lattice, "pbc", True)
             cell = structure.lattice.matrix
         else:  # Molecule without lattice
             pbc = False
@@ -284,7 +284,7 @@ def get_structure(atoms: Atoms, cls: type[Structure] = Structure, **cls_kwargs)
             structure = cls(symbols, positions, properties=properties, **cls_kwargs)
         else:
             structure = cls(
-                lattice,
+                Lattice(lattice, pbc=atoms.pbc),
                 symbols,
                 positions,
                 coords_are_cartesian=True,

src/pymatgen/io/lobster/__init__.py

@@ -10,6 +10,7 @@
 from .inputs import Lobsterin
 from .outputs import (
     Bandoverlaps,
+    Bwdf,
     Charge,
     Cohpcar,
     Doscar,
@@ -20,6 +21,7 @@
     Lobsterout,
     MadelungEnergies,
     NciCobiList,
+    Polarization,
     SitePotential,
     Wavefunction,
 )

src/pymatgen/io/lobster/inputs.py

@@ -70,6 +70,8 @@ class Lobsterin(UserDict, MSONable):
         "useDecimalPlaces",
         "COHPSteps",
         "basisRotation",
+        "gridDensityForPrinting",
+        "gridBufferForPrinting",
     )
 
     # These keywords need an additional string suffix
@@ -87,10 +89,13 @@ class Lobsterin(UserDict, MSONable):
     # The keywords themselves (without suffix) can trigger additional functionalities
     _BOOLEAN_KEYWORDS: tuple[str, ...] = (
         "saveProjectionToFile",
+        "skipCar",
         "skipdos",
         "skipcohp",
         "skipcoop",
         "skipcobi",
+        "skipMOFE",
+        "skipMolecularOrbitals",
         "skipMadelungEnergy",
         "loadProjectionFromFile",
         "printTotalSpilling",
@@ -103,6 +108,9 @@ class Lobsterin(UserDict, MSONable):
         "userecommendedbasisfunctions",
         "skipProjection",
         "printLmosOnAtoms",
+        "printMofeAtomWise",
+        "printMofeMoleculeWise",
+        "writeAtomicOrbitals",
         "writeBasisFunctions",
         "writeMatricesToFile",
         "noFFTforVisualization",
@@ -131,6 +139,7 @@ class Lobsterin(UserDict, MSONable):
         "createFatband",
         "customSTOforAtom",
         "cobiBetween",
+        "printLmosOnAtomswriteAtomicDensities",
     )
 
     # Generate {lowered: original} mappings