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Fixed the spglib compatibility with version >2.2 #401

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Merged
mesonepigreco merged 4 commits into from
Oct 3, 2025
Merged

Fixed the spglib compatibility with version >2.2 #401

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0e9e17a
Fixed the spglib compatibility with version >2.2
mesonepigreco Oct 3, 2025
f3449d3
Merge branch 'master' into spglib_fix
mesonepigreco Oct 3, 2025
f2c7784
Fixed the error message in the free energy hessian
mesonepigreco Oct 3, 2025
1b62b40
Merge branch 'spglib_fix' of github.com:SSCHAcode/python-sscha into s…
mesonepigreco Oct 3, 2025
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13 changes: 11 additions & 2 deletions Modules/Ensemble.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1439,7 +1439,7 @@ class is created.

# # Get the symmetries from spglib
# super_structure = self.current_dyn.structure.generate_supercell(self.supercell)
# spglib_syms = spglib.get_symmetry(super_structure.get_ase_atoms())
# spglib_syms = spglib.get_symmetry(super_structure.get_spglib_cell())

# # Convert them into the cellconstructor format
# cc_syms = CC.symmetries.GetSymmetriesFromSPGLIB(spglib_syms, False)
Expand Down Expand Up @@ -1534,7 +1534,7 @@ def _unwrap_symmetries_(self):

# Get the symmetries from spglib
super_structure = self.current_dyn.structure.generate_supercell(self.supercell)
spglib_syms = spglib.get_symmetry(super_structure.get_ase_atoms())
spglib_syms = spglib.get_symmetry(super_structure.get_spglib_cell())

# Convert them into the cellconstructor format
cc_syms = CC.symmetries.GetSymmetriesFromSPGLIB(spglib_syms, False)
Expand Down Expand Up @@ -3655,6 +3655,15 @@ def get_free_energy_hessian(self, include_v4 = False, get_full_hessian = True, v
# """
# raise NotImplementedError(ERROR_MSG)

# Check if the ensemble has been initialized
if len(self.forces) == 0:
n_forces = len(self.forces)
raise ValueError(
f"Cannot evaluate free-energy Hessian: 'self.forces' is empty (len={n_forces}). "
"Initialize or load the ensemble and compute energies and forces first."
)


# Convert anything into the Ha units
# This is needed for the Fortran subroutines
self.convert_units(UNITS_HARTREE)
Expand Down
6 changes: 3 additions & 3 deletions Modules/SchaMinimizer.py
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Expand Up @@ -948,7 +948,7 @@ def print_info(self):
print (" use spglib = ", self.use_spglib)
if self.use_spglib:
import spglib
print (" Symmetry group = {}".format(spglib.get_spacegroup(self.dyn.structure.get_ase_atoms())))
print (" Symmetry group = {}".format(spglib.get_spacegroup(self.dyn.structure.get_spglib_cell())))
print (" Number of symmetries in the unit cell = ", self.N_symmetries)

print ()
Expand Down Expand Up @@ -1097,7 +1097,7 @@ def init(self, verbosity = False, delete_previous_data = True, init_timer = True

import spglib
if verbosity:
print("Symmetry group: ", spglib.get_spacegroup(self.dyn.structure.get_ase_atoms()))
print("Symmetry group: ", spglib.get_spacegroup(self.dyn.structure.get_spglib_cell()))

self.N_symmetries = qe_sym.QE_nsym

Expand Down Expand Up @@ -1337,7 +1337,7 @@ def run(self, verbose = 1, custom_function_pre = None, custom_function_post = No
print ("")
print("Number of symmetries before the step: ", self.N_symmetries)
if self.use_spglib:
print("Group space: ", spglib.get_spacegroup(self.dyn.structure.get_ase_atoms()))
print("Group space: ", spglib.get_spacegroup(self.dyn.structure.get_spglib_cell()))
print ("Harmonic contribution to free energy = %16.8f meV" % (harm_fe * __RyTomev__))
print ("Anharmonic contribution to free energy = %16.8f +- %16.8f meV" % (anharm_fe * __RyTomev__,
np.real(err) * __RyTomev__))
Expand Down
8 changes: 4 additions & 4 deletions Tutorials/LaH10/VariableCellRelaxation.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -222,7 +222,7 @@
],
"source": [
"import spglib\n",
"print (\"The original spacegroup is:\", spglib.get_spacegroup(dyn.structure.get_ase_atoms(), 0.05))"
"print (\"The original spacegroup is:\", spglib.get_spacegroup(dyn.structure.get_spglib_cell(), 0.05))"
]
},
{
Expand All @@ -244,7 +244,7 @@
"# we define a function that prints the space group during the optimization\n",
"space_groups = []\n",
"def print_spacegroup(minim):\n",
" spgroup = spglib.get_spacegroup(minim.dyn.structure.get_ase_atoms(), 0.05)\n",
" spgroup = spglib.get_spacegroup(minim.dyn.structure.get_spglib_cell(), 0.05)\n",
" space_groups.append(spgroup)\n",
" \n",
" # We can save them in the output at each minimization step\n",
Expand Down Expand Up @@ -370,7 +370,7 @@
}
],
"source": [
"spglib.get_spacegroup(relax.minim.dyn.structure.get_ase_atoms(), 0.05)"
"spglib.get_spacegroup(relax.minim.dyn.structure.get_spglib_cell(), 0.05)"
]
},
{
Expand All @@ -390,7 +390,7 @@
}
],
"source": [
"spglib.get_spacegroup(dyn.structure.get_ase_atoms(), 0.1)"
"spglib.get_spacegroup(dyn.structure.get_spglib_cell(), 0.1)"
]
},
{
Expand Down