fixing and removing logging

parent a51058d9
...@@ -16,7 +16,7 @@ mainFileDescription = SM( ...@@ -16,7 +16,7 @@ mainFileDescription = SM(
repeats = True, repeats = True,
required = True, required = True,
forwardMatch = True, forwardMatch = True,
fixedStartValues={'program_name': 'Gaussian', 'program_basis_set_type': 'gaussians' }, fixedStartValues={ 'program_basis_set_type': 'gaussians' },
sections = ['section_run','section_method'], sections = ['section_run','section_method'],
subMatchers = [ subMatchers = [
SM(name = 'header', SM(name = 'header',
...@@ -79,16 +79,12 @@ class GaussianParserContext(object): ...@@ -79,16 +79,12 @@ class GaussianParserContext(object):
def onClose_gaussian_section_labels(self, backend, gIndex, section): def onClose_gaussian_section_labels(self, backend, gIndex, section):
labels = section["gaussian_atom_label"] labels = section["gaussian_atom_label"]
logging.error("labels:%s",labels)
backend.addValue("atom_label", labels) backend.addValue("atom_label", labels)
def onClose_gaussian_section_geometry(self, backend, gIndex, section): def onClose_gaussian_section_geometry(self, backend, gIndex, section):
xCoord = section["gaussian_atom_x_coord"] xCoord = section["gaussian_atom_x_coord"]
yCoord = section["gaussian_atom_y_coord"] yCoord = section["gaussian_atom_y_coord"]
zCoord = section["gaussian_atom_z_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) atom_positions = np.zeros((len(xCoord),3), dtype=float)
for i in range(len(xCoord)): for i in range(len(xCoord)):
atom_positions[i,0] = xCoord[i] atom_positions[i,0] = xCoord[i]
......
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