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normalizer-prototypes
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nomad-lab
normalizer-prototypes
Commits
4b12e0c8
Commit
4b12e0c8
authored
Jul 12, 2017
by
Daria M. Tomecka
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#! /usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Includes function that reads json files and classifies the stuctures
included on the basis of encyclopedia and the calculated in the preprocessor
space_group and normalized_wyckoff, and returns a dictionary with key - json
file name and value - classification_name (with labels in the same format as
in the read_prototypes function).
"""
from
__future__
import
absolute_import
__author__
=
"Daria M. Tomecka"
__copyright__
=
"Copyright 2017, The NOMAD Project"
__maintainer__
=
"Daria M. Tomecka"
__email__
=
"tomeckadm@gmail.com;"
__date__
=
"18/05/17"
import
soap
import
sys
import
ase.io
import
json
import
numpy
as
np
import
pickle
import
h5py
import
time
import
datetime
import
os
import
logging
from
nomad_sim.wrappers
import
get_json_list
from
nomad_sim.wrappers
import
plot
,
logger
from
nomad_sim.utils_crystals
import
get_spacegroup
from
nomad_sim.utils_crystals
import
create_supercell
from
nomad_sim.wrappers
import
get_json_list
from
nomad_sim.nomad_structures
import
NOMADStructure
from
soap.tools
import
AseConfig
#prototypes_file = os.path.normpath("/nomad-lab-base/analysis-tools/structural-similarity/python-modules/nomad_sim/structure_types.py")
#Classification of json calculartion using encyclopedia preprocessor
import
sys
#print(sys.path)
sys
.
path
.
append
(
'/home/beaker/py3k/lib/python3.5/'
)
import
Nomad
import
logging
from
Nomad.Preprocessing.System
import
structure
,
preprocessormaterial3d
from
Nomad
import
ProcessingEngine
#LOGGER = logging.getLogger(__name__)
#logging.basicConfig(level=logging.ERROR)
json_list
=
beaker
.
json_list
def
classify_by_norm_wyckoff
(
json_list
):
protos
=
{}
for
json_file_name
in
json_list
:
try
:
#try:
# simulation_cell = json_file_name.get('lattice_vectors')
# labels = json_file_name.get('atom_labels')
# atom_pos = json_file_name.get('atom_positions')
# if not simulation_cell or not labels or not atom_pos:
# raise Exception("Parsed invalid geometry for space group %d, %s" % (spaceGroupNr, protoDict))
proc
=
ProcessingEngine
(
mode
=
"debug"
)
results
=
proc
.
process
(
json_file_name
)
preprocessor
=
list
(
results
.
values
())
if
len
(
preprocessor
)
==
1
:
preprocessor
=
preprocessor
[
0
]
spg_nr
=
preprocessor
[
"space_group"
]
norm_wyckoff
=
preprocessor
[
"normalized_wyckoff"
]
proto2
=
preprocessor
[
"structure_type"
]
protoDict
=
structure
.
get_structure_type
(
spg_nr
,
norm_wyckoff
)
#proto = '%d-%s' % (spg_nr, proto2)
if
protoDict
is
None
:
proto
=
"%d-_"
%
spg_nr
else
:
#if protoDict.get("Notes","") not in ["", "_", "-", "–"]:
# proto = '%d-%s' % (spg_nr, protoDict)
#else:
#proto = '%d-%s' % (spg_nr, protoDict)
proto
=
'%d-%s'
%
(
spg_nr
,
protoDict
.
get
(
"Prototype"
,
"-"
))
protos
[
json_file_name
]
=
proto
else
:
logging
.
error
(
"failed for %r"
,
json_file_name
)
except
:
logging
.
exception
(
"failure while computing for %r"
,
json_file_name
)
return
protos
#classify_by_norm_wyckoff(json_list)
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