Skip to content

Commit

Permalink
Further cleanup
Browse files Browse the repository at this point in the history
  • Loading branch information
Nate Kitzmiller committed Dec 31, 2024
1 parent 0b02668 commit 33ec887
Show file tree
Hide file tree
Showing 3 changed files with 0 additions and 11 deletions.
5 changes: 0 additions & 5 deletions molsym/molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -72,7 +72,6 @@ def from_schema(cls, schema):

@classmethod
def from_psi4_molecule(cls, mol):
print(f"The mol {mol}")
atoms = [mol.symbol(i) for i in range(mol.natom())]
coords = mol.geometry().to_array()
masses = [mol.mass(i) for i in range(mol.natom())]
Expand Down Expand Up @@ -117,10 +116,6 @@ def from_psi4_schema(cls, schema):
masses = np.zeros(natoms)
for (idx, symb) in enumerate(atoms):
masses[idx] = qcel.periodictable.to_mass(symb)
print("masses")
print(masses)
print("coords")
print(coords)
return cls(atoms, coords, masses)

def __repr__(self) -> str:
Expand Down
1 change: 0 additions & 1 deletion molsym/salcs/projection_op.py
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,6 @@
from .SymmetryEquivalentIC import *
from .salc import SALC, SALCs
from .cartesian_coordinates import CartesianCoordinates
np.printoptions(precision=3, suppress=True)

def project_out_Eckart(eckart_conditions, new_vector):
"""
Expand Down
5 changes: 0 additions & 5 deletions molsym/test.py

This file was deleted.

0 comments on commit 33ec887

Please sign in to comment.