Skip to content
Snippets Groups Projects
Commit bfe3311f authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

fixing and removing logging

parent a51058d9
Branches
No related tags found
No related merge requests found
......@@ -16,7 +16,7 @@ mainFileDescription = SM(
repeats = True,
required = True,
forwardMatch = True,
fixedStartValues={'program_name': 'Gaussian', 'program_basis_set_type': 'gaussians' },
fixedStartValues={ 'program_basis_set_type': 'gaussians' },
sections = ['section_run','section_method'],
subMatchers = [
SM(name = 'header',
......@@ -79,16 +79,12 @@ class GaussianParserContext(object):
def onClose_gaussian_section_labels(self, backend, gIndex, section):
labels = section["gaussian_atom_label"]
logging.error("labels:%s",labels)
backend.addValue("atom_label", labels)
def onClose_gaussian_section_geometry(self, backend, gIndex, section):
xCoord = section["gaussian_atom_x_coord"]
yCoord = section["gaussian_atom_y_coord"]
zCoord = section["gaussian_atom_z_coord"]
logging.error("x:%s",xCoord)
logging.error("y:%s",yCoord)
logging.error("z:%s",zCoord)
atom_positions = np.zeros((len(xCoord),3), dtype=float)
for i in range(len(xCoord)):
atom_positions[i,0] = xCoord[i]
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment