From 33ec887042106312cadaa80bdd366db629aaf1f1 Mon Sep 17 00:00:00 2001 From: Nate Kitzmiller Date: Tue, 31 Dec 2024 11:30:09 -0500 Subject: [PATCH] Further cleanup --- molsym/molecule.py | 5 ----- molsym/salcs/projection_op.py | 1 - molsym/test.py | 5 ----- 3 files changed, 11 deletions(-) delete mode 100644 molsym/test.py diff --git a/molsym/molecule.py b/molsym/molecule.py index 34239a3..eac9e0e 100755 --- a/molsym/molecule.py +++ b/molsym/molecule.py @@ -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())] @@ -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: diff --git a/molsym/salcs/projection_op.py b/molsym/salcs/projection_op.py index a14dab4..4305c80 100755 --- a/molsym/salcs/projection_op.py +++ b/molsym/salcs/projection_op.py @@ -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): """ diff --git a/molsym/test.py b/molsym/test.py deleted file mode 100644 index 4016eb1..0000000 --- a/molsym/test.py +++ /dev/null @@ -1,5 +0,0 @@ -from molsym import Molecule - -print("The") - -bibba = Molecule.