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nomad-lab
parser-cp2k
Commits
acc8eead
Commit
acc8eead
authored
Jun 20, 2016
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
python3: futurize step1
parent
e00bb0ce
Changes
6
Hide whitespace changes
Inline
Side-by-side
parser/parser-cp2k/cp2kparser/scalainterface.py
View file @
acc8eead
...
...
@@ -2,8 +2,9 @@
This is the access point to the parser for the scala layer in the
nomad project.
"""
from
__future__
import
absolute_import
import
sys
import
setup_paths
from
.
import
setup_paths
from
nomadcore.parser_backend
import
JsonParseEventsWriterBackend
from
cp2kparser
import
CP2KParser
...
...
parser/parser-cp2k/cp2kparser/tools/xmlpreparser.py
View file @
acc8eead
...
...
@@ -12,6 +12,7 @@ The actual calculation input contents can later be added to this object. Then
the object can be queried for the results, or the default values defined by the
cp2k_input.xml.
"""
from
__future__
import
print_function
import
xml.etree.cElementTree
as
ET
import
logging
...
...
@@ -68,7 +69,7 @@ def recursive_tree_generation(xml_element, for_metainfo=False, name_stack=[], ig
]
name
=
"/"
.
join
(
name_stack
)
if
"/"
.
join
(
name_stack
)
in
kept_print_settings
:
print
"KEPT {}"
.
format
(
name
)
print
(
"KEPT {}"
.
format
(
name
)
)
ignore
=
False
else
:
return
...
...
parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
View file @
acc8eead
from
__future__
import
absolute_import
import
re
import
numpy
as
np
import
logging
...
...
@@ -5,7 +6,7 @@ from nomadcore.simple_parser import SimpleMatcher as SM
from
nomadcore.simple_parser
import
extractOnCloseTriggers
from
nomadcore.caching_backend
import
CachingLevel
from
nomadcore.unit_conversion.unit_conversion
import
convert_unit
from
inputparser
import
CP2KInputParser
from
.
inputparser
import
CP2KInputParser
logger
=
logging
.
getLogger
(
"nomad"
)
...
...
parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
View file @
acc8eead
from
__future__
import
print_function
from
__future__
import
absolute_import
from
nomadcore.simple_parser
import
SimpleMatcher
as
SM
from
nomadcore.baseclasses
import
MainHierarchicalParser
from
commonmatcher
import
CommonMatcher
from
.
commonmatcher
import
CommonMatcher
import
cp2kparser.generic.configurationreading
import
cp2kparser.generic.csvparsing
from
nomadcore.caching_backend
import
CachingLevel
...
...
@@ -303,5 +305,5 @@ class CP2KGeoOptParser(MainHierarchicalParser):
def
debug
(
self
):
def
wrapper
(
parser
):
print
"DEBUG"
print
(
"DEBUG"
)
return
wrapper
parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
View file @
acc8eead
from
__future__
import
absolute_import
import
numpy
as
np
from
nomadcore.simple_parser
import
SimpleMatcher
as
SM
from
nomadcore.baseclasses
import
MainHierarchicalParser
from
commonmatcher
import
CommonMatcher
from
.
commonmatcher
import
CommonMatcher
import
cp2kparser.generic.configurationreading
import
cp2kparser.generic.csvparsing
from
nomadcore.caching_backend
import
CachingLevel
...
...
@@ -296,7 +297,7 @@ class CP2KMDParser(MainHierarchicalParser):
# Energy file
if
self
.
energy_iterator
is
not
None
:
if
(
i_step
+
1
)
%
freqs
[
"energies"
][
0
]
==
0
:
line
=
self
.
energy_iterator
.
next
(
)
line
=
next
(
self
.
energy_iterator
)
time
=
line
[
1
]
kinetic_energy
=
line
[
2
]
...
...
@@ -317,7 +318,7 @@ class CP2KMDParser(MainHierarchicalParser):
# Cell file
if
self
.
cell_iterator
is
not
None
:
if
(
i_step
+
1
)
%
freqs
[
"cell"
][
0
]
==
0
:
line
=
self
.
cell_iterator
.
next
(
)
line
=
next
(
self
.
cell_iterator
)
cell
=
np
.
reshape
(
line
,
(
3
,
3
))
self
.
cache_service
[
"simulation_cell"
]
=
cell
...
...
parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
View file @
acc8eead
from
__future__
import
absolute_import
from
nomadcore.simple_parser
import
SimpleMatcher
as
SM
from
nomadcore.baseclasses
import
MainHierarchicalParser
from
singlepointforceparser
import
CP2KSinglePointForceParser
from
.
singlepointforceparser
import
CP2KSinglePointForceParser
from
nomadcore.caching_backend
import
CachingLevel
from
commonmatcher
import
CommonMatcher
from
.
commonmatcher
import
CommonMatcher
import
logging
logger
=
logging
.
getLogger
(
"nomad"
)
...
...
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