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nomad-lab
parser-cp2k
Commits
62c3d6ad
Commit
62c3d6ad
authored
Jun 20, 2016
by
Lauri Himanen
Browse files
Updated the setuptools settings and README.
parent
baef37b7
Changes
3
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Inline
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README.md
View file @
62c3d6ad
...
...
@@ -63,6 +63,15 @@ folder *cp2k/test/unittests*. Here is an example of the call syntax:
mpl
.
show
()
```
To install this standalone version, you need to clone the repositories
"python-common", "nomad-meta-info", and "parser-cp2k" into the same folder.
Then install the python-common according to the instructions found in the
README. After that, you can install this package by running:
```
sh
python setup.py develop
--user
```
# Tools and Methods
This section describes some of the guidelines that are used in the development
of this parser.
...
...
parser/parser-cp2k/cp2kparser/parser.py
View file @
62c3d6ad
...
...
@@ -15,8 +15,8 @@ class CP2KParser(ParserInterface):
After the implementation has been setup, you can parse the files with
parse().
"""
def
__init__
(
self
,
main_file
,
metainfo_to_keep
=
None
,
backend
=
None
,
default_units
=
None
,
metainfo_units
=
None
):
super
(
CP2KParser
,
self
).
__init__
(
main_file
,
metainfo_to_keep
,
backend
,
default_units
,
metainfo_units
)
def
__init__
(
self
,
main_file
,
metainfo_to_keep
=
None
,
backend
=
None
,
default_units
=
None
,
metainfo_units
=
None
,
debug
=
True
,
store
=
True
):
super
(
CP2KParser
,
self
).
__init__
(
main_file
,
metainfo_to_keep
,
backend
,
default_units
,
metainfo_units
,
debug
,
store
)
def
setup_version
(
self
):
"""Setups the version by looking at the output file and the version
...
...
parser/parser-cp2k/
setup.py
→
setup.py
View file @
62c3d6ad
...
...
@@ -11,7 +11,6 @@ def main():
setup
(
name
=
"cp2kparser"
,
version
=
"0.1"
,
include_package_data
=
True
,
package_data
=
{
'cp2kparser.versions.cp2k262'
:
[
'input_data/cp2k_input_tree.pickle'
],
},
...
...
@@ -19,6 +18,7 @@ def main():
author
=
"Lauri Himanen"
,
author_email
=
"lauri.himanen@aalto.fi"
,
license
=
"GPL3"
,
package_dir
=
{
''
:
'parser/parser-cp2k'
},
packages
=
find_packages
(),
install_requires
=
[
'pint'
,
...
...
@@ -26,7 +26,6 @@ def main():
'mdtraj'
,
'ase'
],
zip_safe
=
False
)
# Run main function by default
...
...
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