Skip to content
GitLab
Menu
Projects
Groups
Snippets
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
nomad-lab
parser-gaussian
Commits
bfe3311f
Commit
bfe3311f
authored
Apr 15, 2016
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
fixing and removing logging
parent
a51058d9
Changes
1
Show whitespace changes
Inline
Side-by-side
parser/parser-gaussian/parser_gaussian.py
View file @
bfe3311f
...
...
@@ -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
]
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment