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View file @ 05eac2c2
# use glob syntax.
syntax: glob
*.ser
*.class
*~
*.bak
#*.off
*.old
# python
__pycache__
.mypy_cache
*.pyc
*.bk
*.swp
.DS_Store
# logging files
detailed.log
# eclipse conf file
.settings
.classpath
.project
.manager
.scala_dependencies
# idea
.idea
*.iml
# building
target
build
null
tmp*
temp*
dist
test-output
build.log
# other scm
.svn
.CVS
.hg*
# switch to regexp syntax.
# syntax: regexp
# ^\.pc/
#SHITTY output not in target directory
build.log
#emacs TAGS
TAGS
lib/
env/
*.egg-info/
\ No newline at end of file
fleurparser/__init__.py 0 → 100644
View file @ 05eac2c2
from .fleur_parser import FleurParser
\ No newline at end of file
parser/parser-fleur/fleur_parser.py → fleurparser/fleur_parser.py
View file @ 05eac2c2
from builtins import object
import setup_paths
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import os, sys, json, logging
import numpy as np
#import fleur_parser_inp
#import fleur_XML_parser
################################################################
# This is the parser for the main output file of Fleur (out) - adapted for version fleur26e
################################################################
# Copyright 2016-2018 Daria M. Tomecka, Fawzi Mohamed
#
# Licensed under the Apache License, Version 2.0 (the "License");
......@@ -27,6 +12,21 @@ import numpy as np
# See the License for the specific language governing permissions and
# limitations under the License.
################################################################
# This is the parser for the main output file of Fleur (out) - adapted for version fleur26e
################################################################
from builtins import object
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.simple_parser import mainFunction, AncillaryParser, CachingLevel
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
import os, sys, json, logging
import numpy as np
#import fleur_parser_inp
#import fleur_XML_parser
import nomad_meta_info
__author__ = "Daria M. Tomecka"
__maintainer__ = "Daria M. Tomecka"
__email__ = "tomeckadm@gmail.com;"
......@@ -39,12 +39,12 @@ class FleurContext(object):
self.parser = None
self.rootSecMethodIndex = None
self.secMethodIndex = None
self.secSystemIndex = None
self.secSystemIndex = None
def initialize_values(self):
"""allows to reset values if the same superContext is used to parse different files"""
# pass
# self.metaInfoEnv = self.parser.parserBuilder.metaInfoEnv
self.rootSecMethodIndex = None
......@@ -52,6 +52,9 @@ class FleurContext(object):
self.secSystemIndex = None
self.scfIterNr = 0
self.equiv_atom_labels = []
self.equiv_atom_pos = []
def startedParsing(self, path, parser):
"""called when parsing starts"""
......@@ -67,6 +70,9 @@ class FleurContext(object):
def onOpen_section_system(self, backend, gIndex, section):
self.equiv_atom_labels = []
self.equiv_atom_pos = []
mainFile = self.parser.fIn.fIn.name
fName = mainFile[:-4] + ".inp"
if os.path.exists(fName):
......@@ -106,18 +112,18 @@ class FleurContext(object):
"""
# write number of SCF iterations
backend.addValue('number_of_scf_iterations', self.scfIterNr)
# write the references to section_method and section_system
# method_index = self.secMethodIndex("single_configuration_to_calculation_method_ref")
# if method_index is not None:
backend.addValue('single_configuration_to_calculation_method_ref', self.secMethodIndex)
# system_index = self.secSystemIndex("single_configuration_calculation_to_system_ref")
# if system_index is not None:
backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
def onOpen_section_method(self, backend, gIndex, section):
#if self.secMethodIndex is None:
if self.rootSecMethodIndex is None:
......@@ -125,6 +131,18 @@ class FleurContext(object):
self.secMethodIndex = gIndex
# self.secMethodIndex["single_configuration_to_calculation_method_ref"] = gIndex
def onClose_x_fleur_section_equiv_atoms(self, backend, gIndex, section):
label = section["x_fleur_atom_name"][0]
x = section["x_fleur_atom_pos_x"]
y = section["x_fleur_atom_pos_y"]
z = section["x_fleur_atom_pos_z"]
if len(x) != len(y) or len(x) != len(z):
raise Exception("incorrect parsing, different number of x,y,z components")
groupPos = [[x[i], y[i], z[i]] for i in range(len(x))]
nAt = len(groupPos)
self.equiv_atom_labels += [label for i in range(nAt)]
self.equiv_atom_pos += groupPos
def onClose_section_system(self, backend, gIndex, section):
......@@ -141,7 +159,7 @@ class FleurContext(object):
backend.addValue('x_fleur_smearing_width', value)
#------1.atom_positions
atom_pos = []
for i in ['x', 'y', 'z']:
......@@ -151,12 +169,16 @@ class FleurContext(object):
logging.error("atom_pos: %s x %s y %s z %s",atom_pos, x, y, z)
if atom_pos:
# need to transpose array since its shape is [number_of_atoms,3] in the metadata
backend.addArrayValues('atom_positions', np.transpose(np.asarray(atom_pos)))
backend.addArrayValues('atom_positions', np.transpose(np.asarray(atom_pos)), gIndex)
elif len(self.equiv_atom_pos) > 0:
backend.addArrayValues('atom_positions', np.asarray(self.equiv_atom_pos), gIndex)
#------2.atom labels
atom_labels = section['x_fleur_atom_name']
if atom_labels is not None:
backend.addArrayValues('atom_labels', np.asarray(atom_labels))
backend.addArrayValues('atom_labels', np.asarray(atom_labels), gIndex)
elif len(self.equiv_atom_labels) > 0:
backend.addArrayValues('atom_labels', np.asarray(self.equiv_atom_labels), gIndex)
#------3.atom force
atom_force = []
......@@ -167,7 +189,7 @@ class FleurContext(object):
if atom_force:
# need to transpose array since its shape is [number_of_atoms,3] in the metadata
backend.addArrayValues('atom_forces', np.transpose(np.asarray(atom_force)))
#----4. unit_cell
unit_cell = []
for i in ['x', 'y', 'z']:
......@@ -179,11 +201,9 @@ class FleurContext(object):
backend.addArrayValues("configuration_periodic_dimensions", np.ones(3, dtype=bool))
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
......@@ -195,15 +215,15 @@ class FleurContext(object):
xc_map_legend = {
'pbe': ['GGA_X_PBE', 'GGA_C_PBE'],
'rpbe': ['GGA_X_PBE', 'GGA_C_PBE'],
'Rpbe': ['GGA_X_RPBE'],
'pw91': ['GGA_X_PW91','GGA_C_PW91'],
'l91': ['LDA_C_PW','LDA_C_PW_RPA','LDA_C_PW_MOD','LDA_C_OB_PW'],
'vwn': ['LDA_C_VWN','LDA_C_VWN_1','LDA_C_VWN_2','LDA_C_VWN_3','LDA_C_VWN_4','LDA_C_VWN_RPA'],
'bh': ['LDA_C_VBH'],
......@@ -224,7 +244,7 @@ class FleurContext(object):
#http://dx.doi.org/10.1088/0022-3719/12/15/007
}
# Push the functional string into the backend
xc_map_legend = xc_map_legend.get(xc_index[0])
if not xc_map_legend:
......@@ -262,9 +282,9 @@ class FleurContext(object):
x_fleur_loading_xml_file_list = section['x_fleur_loading_xml_file']
xml_file = x_fleur_loading_xml_file_list[-1]
if xml_file is not None:
xml_file = x_fleur_loading_xml_file_list[-1]
if xml_file is not None:
logger.warning("This output showed this calculation need to load xml file, so we need this xml file ('%s') to read geometry information" % os.path.normpath(xml_file) )
fName = os.path.normpath(xml_file)
......@@ -278,31 +298,10 @@ class FleurContext(object):
try:
with open(fName) as fxml:
xmlParser.parseFile(fxml)
except IOError:
logger.warning("Could not find xml file in directory '%s'. " % os.path.dirname(os.path.abspath(self.fName)))
"""
"""
def onClose_section_system(self, backend, gIndex, section):
equiv_atoms = section["x_fleur_section_equiv_atoms"]
#logging.error("section: %s", section)
labels = []
pos = []
for eqAtoms in equiv_atoms:
label = eqAtoms["x_fleur_atom_name"][0]
x = eqAtoms["x_fleur_atom_pos_x"]
y = eqAtoms["x_fleur_atom_pos_y"]
z = eqAtoms["x_fleur_atom_pos_z"]
if len(x) != len(y) or len(x) != len(z):
raise Exception("incorrect parsing, different number of x,y,z components")
groupPos = [[x[i],y[i],z[i]] for i in range(len(x))]
nAt = len(groupPos)
labels += [label for i in range(nAt)]
pos += groupPos
backend.addValue("atom_labels", labels)
backend.addValue("atom_positions", pos)
"""
#####################################################################################################
# description of the input #
......@@ -326,7 +325,7 @@ mainFileDescription = SM(
sections=["x_fleur_header"],
fixedStartValues={'program_name': 'Fleur', 'program_basis_set_type': 'FLAPW' }
),
SM(name = 'systemName',
#startReStr = r"\s*-{11}fl7para file ends here-{11}\s*",#L112
startReStr = r"\s*[0-9]*\s*f l a p w version\s[\w].*",
......@@ -335,7 +334,7 @@ mainFileDescription = SM(
# SM(r"\s*[0-9]*\s*f l a p w version\s[\w].*"),
SM(r"\s{4}(?P<x_fleur_system_name>[\w*\s*]+)\n"),#L117
SM(r"\s*name of space group=(?P<x_fleur_space_group>.*)"),#L121
SM(name = 'unit cell',
startReStr = r"\sbravais matrices of real and reciprocal lattices",
subMatchers=[
......@@ -346,13 +345,13 @@ mainFileDescription = SM(
SM(r"\s*the volume of the unit cell omega-tilda=\s*(?P<x_fleur_unit_cell_volume>[0-9.]+)"),#L137
SM(r"\s*the volume of the unit cell omega=\s*(?P<x_fleur_unit_cell_volume_omega>[0-9.]+)"), #L138
# SM(r"\s*exchange-correlation:\s*(?P<x_fleur_exch_pot>\w*\s*.*)",sections = ['x_fleur_section_XC']), #L140
# SM(r"\s*exchange-correlation:\s*(?P<x_fleur_exch_pot>\w*\s*.*)",sections = ['x_fleur_section_XC']), #L140
SM(r"\s*exchange-correlation:\s*(?P<x_fleur_exch_pot>\w*)\s*(?P<x_fleur_xc_correction>\w*\s*.*)",sections = ['x_fleur_section_XC']), #L140
SM(name = 'atomPositions',
startReStr = r"\s*(?P<x_fleur_atom_name>\w*)\s+(?P<x_fleur_nuclear_number>[0-9]+)\s+(?P<x_fleur_number_of_core_levels>[0-9]+)\s+(?P<x_fleur_lexpansion_cutoff>[0-9.]+)\s+(?P<x_fleur_mt_gridpoints>[0-9.]+)\s+(?P<x_fleur_mt_radius>[0-9.]+)\s+(?P<x_fleur_logarythmic_increment>[0-9.]+)",
sections=["x_fleur_section_equiv_atoms"],
sections=["x_fleur_section_equiv_atoms"],
repeats = True,
subMatchers=[
SM(name = 'equiv atoms',
......@@ -360,12 +359,12 @@ mainFileDescription = SM(
# sections=["x_fleur_section_equiv_atoms"],
subMatchers = [
SM(r"\s*(?P<x_fleur_atom_pos_x__bohr>[-+0-9.]+)\s+(?P<x_fleur_atom_pos_y__bohr>[-+0-9.]+)\s+(?P<x_fleur_atom_pos_z__bohr>[-+0-9.]+)\s+(?P<x_fleur_atom_coord_scale>[-+0-9.]*)",#L145
repeats = True
)
repeats = True
)
]
)
]),
SM(r"\s* Suggested values for input:"),
SM(r"\s*k_max\s=\s*(?P<x_fleur_k_max>.*)"),#L154
......@@ -384,7 +383,7 @@ mainFileDescription = SM(
startReStr = r"\s{11}coordinates\s{11}weights",
subMatchers = [
SM(r"\s+(?P<x_fleur_k_point_x>[-+0-9.]+)\s+(?P<x_fleur_k_point_y>[-+0-9.]+)\s+(?P<x_fleur_k_point_z>[-+0-9.]+)\s+(?P<x_fleur_k_point_weight>[-+0-9.]+)", repeats = True #L725
)
)
]),
SM(r"\s*total electronic charge =\s*(?P<x_fleur_tot_elec_charge>.*)"),#L1107
SM(r"\s*total nuclear charge =\s*(?P<x_fleur_tot_nucl_charge>.*)") #L1108
......@@ -405,7 +404,7 @@ mainFileDescription = SM(
SM(r"\s*FX_TOT=(?P<x_fleur_tot_for_fx>[-+0-9.]+)\sFY_TOT=(?P<x_fleur_tot_for_fy>[-+0-9.]+)\sFZ_TOT=(?P<x_fleur_tot_for_fz>[-+0-9.]+)", repeats = True)
], repeats = True),
SM(r"\s*---->\s*.*tkb\*entropy.*=\s*(?P<x_fleur_entropy__hartree>[-+0-9.]+)\shtr"),
SM(r"\s*---->\s*free energy=\s*(?P<x_fleur_free_energy__hartree>[-+0-9.]+)\shtr")
]
......@@ -419,8 +418,8 @@ cachingLevelForMetaName = {
"XC_functional_name": CachingLevel.ForwardAndCache,
# "energy_total": CachingLevel.ForwardAndCache,
}
# loading metadata from nomad-meta-info/meta_info/nomad_meta_info/fleur.nomadmetainfo.json
......@@ -429,9 +428,29 @@ parserInfo = {
"version": "1.0"
}
metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(__file__)),"../../../../nomad-meta-info/meta_info/nomad_meta_info/fleur.nomadmetainfo.json"))
metaInfoPath = os.path.normpath(os.path.join(os.path.dirname(os.path.abspath(nomad_meta_info.__file__)), "fleur.nomadmetainfo.json"))
metaInfoEnv, warnings = loadJsonFile(filePath = metaInfoPath, dependencyLoader = None, extraArgsHandling = InfoKindEl.ADD_EXTRA_ARGS, uri = None)
class FleurParser():
""" A proper class envolop for running this parser from within python. """
def __init__(self, backend, **kwargs):
self.backend_factory = backend
def parse(self, mainfile):
from unittest.mock import patch
logging.debug('fleur parser started')
logging.getLogger('nomadcore').setLevel(logging.WARNING)
backend = self.backend_factory(metaInfoEnv)
with patch.object(sys, 'argv', ['<exe>', '--uri', 'nmd://uri', mainfile]):
mainFunction(
mainFileDescription=mainFileDescription,
metaInfoEnv=metaInfoEnv,
parserInfo=parserInfo,
superContext=FleurContext(),
superBackend=backend)
return backend
if __name__ == "__main__":
superContext = FleurContext()
mainFunction(mainFileDescription, metaInfoEnv, parserInfo, superContext = superContext)
parser/parser-fleur/fleur_parser_inp.py → fleurparser/fleur_parser_inp.py
View file @ 05eac2c2
from builtins import object
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
......@@ -75,7 +74,7 @@ def buildStructureMatchers():
sections = ["section_run", "section_system"],
subMatchers = [
SM(name = 'systemName',
startReStr = r"\s*strho.*\n(?P<x_fleur_system_nameIn>.*)"),#L2
startReStr = r"\s*strho.*\n(?P<x_fleur_system_namein>.*)"),#L2
SM(r"\s{2}(?P<<x_fleur_nr_of_atom_types>[0-9]+)\n",#L10
#
sections=["x_fleur_section_equiv_atoms"],
......@@ -87,7 +86,7 @@ def buildStructureMatchers():
)
],
repeat = True
# SM(r"\s\s(?P<add>[0-9.]*)\s\s(?P<addd>[0-9.]*)\nvchk.*"),
# SM(r"\s\s(?P<add>[0-9.]*)\s\s(?P<addd>[0-9.]*)\nvchk.*"),
)
])
......@@ -107,7 +106,7 @@ def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):
'section_run': CachingLvl,
'section_system': CachingLvl
}
cachingLevelForMetaName["x_fleur_system_nameIn"] = CachingLevel.ForwardAndCache
cachingLevelForMetaName["x_fleur_system_namein"] = CachingLevel.ForwardAndCache
cachingLevelForMetaName["x_fleur_section_equiv_atoms"] = CachingLevel.ForwardAndCache
return cachingLevelForMetaName
......
parser/parser-fleur/setup_paths.py → setup.py
View file @ 05eac2c2
# Copyright 2016-2018 Daria Tomecka, Fawzi Mohamed
#
# Copyright 2016-2018 Fawzi Mohamed, Lauri Himanen, Danio Brambila, Ankit Kariryaa, Henning Glawe
#
# 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.
import sys, os, os.path
baseDir = os.path.dirname(os.path.abspath(__file__))
commonDir = os.path.normpath(os.path.join(baseDir,"../../../../python-common/common/python"))
from setuptools import setup, find_packages
if not commonDir in sys.path:
sys.path.insert(0, commonDir)
def main():
setup(
name='fleurparser',
version='0.1',
description='NOMAD parser implementation for fleur.',
author='Daria M. Tomecka, Fawzi Mohamed',
license='APACHE 2.0',
packages=find_packages(),
install_requires=[
'nomadcore'
],
)
if __name__ == '__main__':
main()
src/main/scala/eu/nomad_lab/parsers/FleurParser.scala deleted 100644 → 0
View file @ 47c0f951
/*
* Copyright 2016-2018 Daria Tomecka, Fawzi Mohamed
*
* 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.
*/
package eu.nomad_lab.parsers
import eu.nomad_lab
import eu.nomad_lab.DefaultPythonInterpreter
import org.{ json4s => jn }
import eu.{ nomad_lab => lab }
import scala.collection.breakOut
object FleurParser extends SimpleExternalParserGenerator(
name = "FleurParser",
parserInfo = jn.JObject(
("name" -> jn.JString("Fleur")) ::
("parserId" -> jn.JString("Fleur" + lab.FleurVersionInfo.version)) ::
("versionInfo" -> jn.JObject(
("nomadCoreVersion" -> jn.JObject(lab.NomadCoreVersionInfo.toMap.map {
case (k, v) => k -> jn.JString(v.toString)
}(breakOut): List[(String, jn.JString)])) ::
(lab.FleurVersionInfo.toMap.map {
case (key, value) =>
(key -> jn.JString(value.toString))
}(breakOut): List[(String, jn.JString)])
)) :: Nil
),
mainFileTypes = Seq("text/.*"),
mainFileRe = """\s*This output is generated by fleur\.(?<version>[0-9]+[a-zA-Z_]*)\s*\* \*\s*
\s+\* \\:/ \*\s*
\s+\* \| \*\s*
\s+\* \*\s*
""".r,
cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/fleur/parser/parser-fleur/fleur_parser.py",
"--uri", "${mainFileUri}", "${mainFilePath}"),
resList = Seq(
"parser-fleur/fleur_parser.py",
"parser-fleur/fleur_parser_inp.py",
"parser-fleur/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.nomadmetainfo.json",
"nomad_meta_info/meta_types.nomadmetainfo.json",
"nomad_meta_info/fleur.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map(
"parser-fleur" -> "parsers/fleur/parser/parser-fleur",
"nomad_meta_info" -> "nomad-meta-info/meta_info/nomad_meta_info",
"python" -> "python-common/common/python/nomadcore"
) ++ DefaultPythonInterpreter.commonDirMapping(),
metaInfoEnv = Some(lab.meta.KnownMetaInfoEnvs.fleur)
)
src/test/scala/eu/nomad_lab/parsers/FleurParserSpec.scala deleted 100644 → 0
View file @ 47c0f951
/*
* Copyright 2016-2018 Daria Tomecka, Fawzi Mohamed
*
* 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.
*/
package eu.nomad_lab.parsers
import org.specs2.mutable.Specification
object FleurTests extends Specification {
"FleurParserTest" >> {
"test with json-events" >> {
ParserRun.parse(FleurParser, "parsers/fleur/test/examples/ok/out", "json-events") must_== ParseResult.ParseSuccess
}
"test with json" >> {
ParserRun.parse(FleurParser, "parsers/fleur/test/examples/ok/out", "json") must_== ParseResult.ParseSuccess
}
}
}
test/examples/ok/enpara deleted 100644 → 0
View file @ 47c0f951
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 2 3.00000 3.00000 3.00000 4.00000 change: FFFF skiplo: 0
test/examples/ok/inp deleted 100644 → 0
View file @ 47c0f951
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
alpha Si
any any ,invs=F,zrfs=F,invs2=F,jspins=1,l_noco=F,l_J=F
0.00000000 5.16735528 5.16735528
5.16735528 0.00000000 5.16735528
5.16735528 5.16735528 0.00000000 0.00000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
2
**********************************
Si 14 4 8 711 2.150000 0.016000
1,force =T,nlo= 0,llo=
1.000000 1.000000 1.000000 8.000000
**********************************
Si 14 4 8 711 2.150000 0.016000
1,force =T,nlo= 0,llo=
-0.125000 -0.130000 -0.135000 1.000000
**********************************
11.100000 9.300000
vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
6 6
1 0
ellow, elup, valence electrons:
-0.80000 1.00000 8.00000
3.70000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax=20,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 0.00 0.00
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
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