diff --git a/.gitignore b/.gitignore
index a6cb8b615eb7a44af58c9563596ab6264ef6dbe6..914589aa5425ac7a0ad3c8863511b26c29288195 100644
--- a/.gitignore
+++ b/.gitignore
@@ -52,3 +52,6 @@ TAGS
lib/
env/
+
+*egg-info
+
diff --git a/parser/wien2kparser/__init__.py b/parser/wien2kparser/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..f61e055a7aa01c7cbabf0f73ed07354ba29440de
--- /dev/null
+++ b/parser/wien2kparser/__init__.py
@@ -0,0 +1 @@
+from wien2kparser.wien2k_parser import Wien2kParser
\ No newline at end of file
diff --git a/parser/parser-wien2k/setup_paths.py b/parser/wien2kparser/setup_paths.py
similarity index 100%
rename from parser/parser-wien2k/setup_paths.py
rename to parser/wien2kparser/setup_paths.py
diff --git a/parser/parser-wien2k/wien2k_parser.py b/parser/wien2kparser/wien2k_parser.py
similarity index 92%
rename from parser/parser-wien2k/wien2k_parser.py
rename to parser/wien2kparser/wien2k_parser.py
index ee53b67fa8c9a943bfc281ec1241eb492af93972..640d0ce80eebd832c547261c5307d2441cc0fb77 100644
--- a/parser/parser-wien2k/wien2k_parser.py
+++ b/parser/wien2kparser/wien2k_parser.py
@@ -1,11 +1,11 @@
from builtins import object
-import setup_paths
+from wien2kparser import setup_paths
import numpy as np
from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import os, sys, json, logging
-import wien2k_parser_struct, wien2k_parser_in0, wien2k_parser_in1c, wien2k_parser_in2c, wien2k_parser_in1, wien2k_parser_in2
+from wien2kparser import wien2k_parser_struct, wien2k_parser_in0, wien2k_parser_in1c, wien2k_parser_in2c, wien2k_parser_in1, wien2k_parser_in2
################################################################
@@ -164,8 +164,8 @@ class Wien2kContext(object):
atom_labels = section['x_wien2k_atom_name']
if atom_labels is not None:
backend.addArrayValues('atom_labels', np.asarray(atom_labels))
-
-
+
+
# atom force
atom_force = []
for i in ['x', 'y', 'z']:
@@ -193,7 +193,7 @@ class Wien2kContext(object):
def onClose_section_scf_iteration(self, backend, gIndex, section):
#Trigger called when section_scf_iteration is closed.
-
+
# count number of SCF iterations
self.scfIterNr += 1
@@ -264,7 +264,7 @@ cachingLevelForMetaName = {
"XC_functional_name": CachingLevel.ForwardAndCache,
"energy_total": CachingLevel.ForwardAndCache
-
+
}
# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
@@ -277,6 +277,36 @@ parserInfo = {
metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/wien2k.nomadmetainfo.json"))
metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
+class Wien2kParser:
+ """ A proper class envolop for running this parser from within python. """
+ def __init__(self, backend, **kwargs):
+ self.backend_factory = backend
+
+ logging.warn('something is wrong')
+ logger = logging.getLogger(__name__)
+ logger.warn(...)
+
+ def parse(self, mainfile):
+ from unittest.mock import patch
+ # _logging.getLogger('nomadcore').setLevel(_logging.WARNING)
+ backend = self.backend_factory(metaInfoEnv)
+ with patch.object(sys, 'argv', ['<exe>', '--uri', 'nmd://uri', mainfile]):
+ mainFunction(
+ mainFileDescription,
+ metaInfoEnv,
+ parserInfo,
+ superContext=Wien2kContext(),
+ superBackend=backend)
+
+ return backend
+
+
+ def setup_logger(self, new_logger):
+ if hasattr(new_logger, 'bind'):
+ # tell tests about received logger
+ new_logger.debug('received logger')
+
+
if __name__ == "__main__":
superContext = Wien2kContext()
mainFunction(mainFileDescription, metaInfoEnv, parserInfo, superContext = superContext)
diff --git a/parser/parser-wien2k/wien2k_parser_in0.py b/parser/wien2kparser/wien2k_parser_in0.py
similarity index 97%
rename from parser/parser-wien2k/wien2k_parser_in0.py
rename to parser/wien2kparser/wien2k_parser_in0.py
index 7baa25dedbf28dfa0cea3d8c6c93e816216d7cc2..cc0629f41846b4e86c459b520ba5b104940925a2 100644
--- a/parser/parser-wien2k/wien2k_parser_in0.py
+++ b/parser/wien2kparser/wien2k_parser_in0.py
@@ -1,5 +1,5 @@
from builtins import object
-import setup_paths
+from wien2kparser import setup_paths
from nomadcore.simple_parser import mainFunction, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
@@ -88,7 +88,7 @@ class Wien2kIn0Context(object):
'XC_TPSS': ['MGGA_X_TPSS','MGGA_C_TPSS'],
'46':['GGA_X_HTBS'],
- 'XC_HTBS': ['GGA_X_HTBS'],
+ 'XC_HTBS': ['GGA_X_HTBS'],
'47': ['HYB_GGA_XC_B3LYP'],
'XC_B3LYP': ['HYB_GGA_XC_B3LYP'],
@@ -99,15 +99,15 @@ class Wien2kIn0Context(object):
# VX_SLDA:
# 52: ['-'],
- # EX_SPBE:
+ # EX_SPBE:
# VX_SPBE:
# 53: ['-'],
- # EX_SWC:
+ # EX_SWC:
# VX_SWC:
# 54: ['-'],
- # EX_SPBESOL:
+ # EX_SPBESOL:
# VX_SPBESOL:
# 55: ['-'],
@@ -149,7 +149,7 @@ def buildIn0Matchers():
def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
"""Sets the caching level for the metadata.
-
+
Args:
metaInfoEnv: metadata which is an object of the class InfoKindEnv in nomadcore.local_meta_info.py.
CachingLvl: Sets the CachingLevel for the sections k_band, run, and single_configuration_calculation.
diff --git a/parser/parser-wien2k/wien2k_parser_in1.py b/parser/wien2kparser/wien2k_parser_in1.py
similarity index 99%
rename from parser/parser-wien2k/wien2k_parser_in1.py
rename to parser/wien2kparser/wien2k_parser_in1.py
index 05c98fa380a26f184511c1507d6ca7f51d6600d8..3e91f71d7b9faa010be939f8fae9b5f1f7b19ea2 100644
--- a/parser/parser-wien2k/wien2k_parser_in1.py
+++ b/parser/wien2kparser/wien2k_parser_in1.py
@@ -1,5 +1,5 @@
from builtins import object
-import setup_paths
+from wien2kparser import setup_paths
from nomadcore.simple_parser import mainFunction, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
diff --git a/parser/parser-wien2k/wien2k_parser_in1c.py b/parser/wien2kparser/wien2k_parser_in1c.py
similarity index 99%
rename from parser/parser-wien2k/wien2k_parser_in1c.py
rename to parser/wien2kparser/wien2k_parser_in1c.py
index c1e4ed7a7ccc9307a50a0b7528be0d47f4533b35..8334289b313205c59bd1f16f2b1d0a3644a0c743 100644
--- a/parser/parser-wien2k/wien2k_parser_in1c.py
+++ b/parser/wien2kparser/wien2k_parser_in1c.py
@@ -1,5 +1,5 @@
from builtins import object
-import setup_paths
+from wien2kparser import setup_paths
from nomadcore.simple_parser import mainFunction, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
diff --git a/parser/parser-wien2k/wien2k_parser_in2.py b/parser/wien2kparser/wien2k_parser_in2.py
similarity index 98%
rename from parser/parser-wien2k/wien2k_parser_in2.py
rename to parser/wien2kparser/wien2k_parser_in2.py
index 5ff465943817d3c66485ec292f847bed29bcc270..7174dfcd0aa565238b921bd0433a3a5496ccb9ae 100644
--- a/parser/parser-wien2k/wien2k_parser_in2.py
+++ b/parser/wien2kparser/wien2k_parser_in2.py
@@ -1,5 +1,5 @@
from builtins import object
-import setup_paths
+from wien2kparser import setup_paths
from nomadcore.simple_parser import mainFunction, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
diff --git a/parser/parser-wien2k/wien2k_parser_in2c.py b/parser/wien2kparser/wien2k_parser_in2c.py
similarity index 98%
rename from parser/parser-wien2k/wien2k_parser_in2c.py
rename to parser/wien2kparser/wien2k_parser_in2c.py
index 6c5c122b32096c74def9644071bab15778f53b7b..ba090e434f404a6d1fb3991725d1d0a0ca419c64 100644
--- a/parser/parser-wien2k/wien2k_parser_in2c.py
+++ b/parser/wien2kparser/wien2k_parser_in2c.py
@@ -1,5 +1,5 @@
from builtins import object
-import setup_paths
+from wien2kparser import setup_paths
from nomadcore.simple_parser import mainFunction, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
diff --git a/parser/parser-wien2k/wien2k_parser_struct.py b/parser/wien2kparser/wien2k_parser_struct.py
similarity index 99%
rename from parser/parser-wien2k/wien2k_parser_struct.py
rename to parser/wien2kparser/wien2k_parser_struct.py
index 1b1586ee74a646ec9e33bc36d423524d34c80710..8d669f2658fbb3a47856a07b7f8ee714343cd296 100644
--- a/parser/parser-wien2k/wien2k_parser_struct.py
+++ b/parser/wien2kparser/wien2k_parser_struct.py
@@ -1,5 +1,5 @@
from builtins import object
-import setup_paths
+from wien2kparser import setup_paths
from nomadcore.simple_parser import mainFunction, CachingLevel
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
diff --git a/setup.py b/setup.py
new file mode 100644
index 0000000000000000000000000000000000000000..f8adc8f1c7eeef1b53a60d61be00386d60d87fd1
--- /dev/null
+++ b/setup.py
@@ -0,0 +1,33 @@
+# Copyright 2015-2018 Lorenzo Pardini
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+from setuptools import setup, find_packages
+
+
+def main():
+ setup(
+ name='wien2kparser',
+ version='0.1',
+ description='NOMAD parser implementation for Wien2k.',
+ license='APACHE 2.0',
+ package_dir={'': 'parser'},
+ packages=find_packages('parser'),
+ install_requires=[
+ 'nomadcore'
+ ],
+ )
+
+
+if __name__ == '__main__':
+ main()