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nomad-lab
parser-elk
Commits
d820a7fd
Commit
d820a7fd
authored
Aug 08, 2016
by
Pardini, Lorenzo (lopa)
Browse files
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dos + tests
parent
53870bbf
Pipeline
#6710
passed with stage
in 5 minutes and 9 seconds
Changes
61
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1
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61 changed files
with
24791 additions
and
2735 deletions
+24791
-2735
parser/parser-elk/elk_parser_dos.py
parser/parser-elk/elk_parser_dos.py
+0
-48
parser/parser-elk/out
parser/parser-elk/out
+0
-2681
parser/parser-elk/parser_elk.py
parser/parser-elk/parser_elk.py
+18
-2
src/test/scala/eu/nomad_lab/parsers/ElkParserSpec.scala
src/test/scala/eu/nomad_lab/parsers/ElkParserSpec.scala
+10
-4
test/examples/Al/DTOTENERGY.OUT
test/examples/Al/DTOTENERGY.OUT
+17
-0
test/examples/Al/EFERMI.OUT
test/examples/Al/EFERMI.OUT
+1
-0
test/examples/Al/EIGVAL.OUT
test/examples/Al/EIGVAL.OUT
+132
-0
test/examples/Al/EQATOMS.OUT
test/examples/Al/EQATOMS.OUT
+4
-0
test/examples/Al/EVALCORE.OUT
test/examples/Al/EVALCORE.OUT
+4
-0
test/examples/Al/EVALFV.OUT
test/examples/Al/EVALFV.OUT
+0
-0
test/examples/Al/EVALSV.OUT
test/examples/Al/EVALSV.OUT
+0
-0
test/examples/Al/EVECFV.OUT
test/examples/Al/EVECFV.OUT
+0
-0
test/examples/Al/EVECSV.OUT
test/examples/Al/EVECSV.OUT
+0
-0
test/examples/Al/FERMIDOS.OUT
test/examples/Al/FERMIDOS.OUT
+19
-0
test/examples/Al/GAP.OUT
test/examples/Al/GAP.OUT
+19
-0
test/examples/Al/GEOMETRY.OUT
test/examples/Al/GEOMETRY.OUT
+23
-0
test/examples/Al/IADIST.OUT
test/examples/Al/IADIST.OUT
+3
-0
test/examples/Al/INFO.OUT
test/examples/Al/INFO.OUT
+992
-0
test/examples/Al/INFO.OUT.annotate
test/examples/Al/INFO.OUT.annotate
+993
-0
test/examples/Al/KPOINTS.OUT
test/examples/Al/KPOINTS.OUT
+11
-0
test/examples/Al/LATTICE.OUT
test/examples/Al/LATTICE.OUT
+41
-0
test/examples/Al/LINENGY.OUT
test/examples/Al/LINENGY.OUT
+20
-0
test/examples/Al/OCCSV.OUT
test/examples/Al/OCCSV.OUT
+0
-0
test/examples/Al/RMSDVS.OUT
test/examples/Al/RMSDVS.OUT
+17
-0
test/examples/Al/STATE.OUT
test/examples/Al/STATE.OUT
+0
-0
test/examples/Al/SYMCRYS.OUT
test/examples/Al/SYMCRYS.OUT
+580
-0
test/examples/Al/SYMLAT.OUT
test/examples/Al/SYMLAT.OUT
+241
-0
test/examples/Al/SYMSITE.OUT
test/examples/Al/SYMSITE.OUT
+486
-0
test/examples/Al/TOTENERGY.OUT
test/examples/Al/TOTENERGY.OUT
+19
-0
test/examples/Al/elk.in
test/examples/Al/elk.in
+36
-0
test/examples/GaAs/DTOTENERGY.OUT
test/examples/GaAs/DTOTENERGY.OUT
+18
-0
test/examples/GaAs/EFERMI.OUT
test/examples/GaAs/EFERMI.OUT
+1
-0
test/examples/GaAs/EIGVAL.OUT
test/examples/GaAs/EIGVAL.OUT
+542
-0
test/examples/GaAs/ELMIREP.OUT
test/examples/GaAs/ELMIREP.OUT
+36
-0
test/examples/GaAs/EQATOMS.OUT
test/examples/GaAs/EQATOMS.OUT
+8
-0
test/examples/GaAs/EVALCORE.OUT
test/examples/GaAs/EVALCORE.OUT
+18
-0
test/examples/GaAs/EVALFV.OUT
test/examples/GaAs/EVALFV.OUT
+0
-0
test/examples/GaAs/EVALSV.OUT
test/examples/GaAs/EVALSV.OUT
+0
-0
test/examples/GaAs/EVECFV.OUT
test/examples/GaAs/EVECFV.OUT
+0
-0
test/examples/GaAs/EVECSV.OUT
test/examples/GaAs/EVECSV.OUT
+0
-0
test/examples/GaAs/FERMIDOS.OUT
test/examples/GaAs/FERMIDOS.OUT
+20
-0
test/examples/GaAs/GAP.OUT
test/examples/GaAs/GAP.OUT
+20
-0
test/examples/GaAs/GEOMETRY.OUT
test/examples/GaAs/GEOMETRY.OUT
+26
-0
test/examples/GaAs/IADIST.OUT
test/examples/GaAs/IADIST.OUT
+8
-0
test/examples/GaAs/IDOS.OUT
test/examples/GaAs/IDOS.OUT
+501
-0
test/examples/GaAs/INFO.OUT
test/examples/GaAs/INFO.OUT
+1085
-0
test/examples/GaAs/INFO.OUT.annotate
test/examples/GaAs/INFO.OUT.annotate
+1086
-0
test/examples/GaAs/KPOINTS.OUT
test/examples/GaAs/KPOINTS.OUT
+21
-0
test/examples/GaAs/LATTICE.OUT
test/examples/GaAs/LATTICE.OUT
+41
-0
test/examples/GaAs/LINENGY.OUT
test/examples/GaAs/LINENGY.OUT
+47
-0
test/examples/GaAs/OCCSV.OUT
test/examples/GaAs/OCCSV.OUT
+0
-0
test/examples/GaAs/PDOS_S01_A0001.OUT
test/examples/GaAs/PDOS_S01_A0001.OUT
+8016
-0
test/examples/GaAs/PDOS_S02_A0001.OUT
test/examples/GaAs/PDOS_S02_A0001.OUT
+8016
-0
test/examples/GaAs/RMSDVS.OUT
test/examples/GaAs/RMSDVS.OUT
+18
-0
test/examples/GaAs/STATE.OUT
test/examples/GaAs/STATE.OUT
+0
-0
test/examples/GaAs/SYMCRYS.OUT
test/examples/GaAs/SYMCRYS.OUT
+292
-0
test/examples/GaAs/SYMLAT.OUT
test/examples/GaAs/SYMLAT.OUT
+241
-0
test/examples/GaAs/SYMSITE.OUT
test/examples/GaAs/SYMSITE.OUT
+490
-0
test/examples/GaAs/TDOS.OUT
test/examples/GaAs/TDOS.OUT
+501
-0
test/examples/GaAs/TOTENERGY.OUT
test/examples/GaAs/TOTENERGY.OUT
+20
-0
test/examples/GaAs/elk.in
test/examples/GaAs/elk.in
+33
-0
No files found.
parser/parser-elk/elk_parser_dos.py
deleted
100644 → 0
View file @
53870bbf
import
xml.sax
import
logging
class
DosHandler
(
xml
.
sax
.
handler
.
ContentHandler
):
def
__init__
(
self
,
backend
):
self
.
backend
=
backend
self
.
dosSectionGIndex
=
-
1
self
.
inDos
=
False
def
endDocument
(
self
):
pass
def
startElement
(
self
,
name
,
attrs
):
if
name
==
"dos"
:
self
.
dosSectionGIndex
=
self
.
backend
.
openSection
(
"x_exciting_section_dos"
)
self
.
inDos
=
True
elif
name
==
"point"
and
self
.
inDos
:
self
.
backend
.
addValue
(
"x_exciting_dos_value"
,
float
(
attrs
.
getValue
(
'dos'
)))
self
.
backend
.
addValue
(
"x_exciting_dos_energy"
,
float
(
attrs
.
getValue
(
'e'
)))
# attrDict={}
# for name in attrs.getNames():
# attrDict[name] = attrs.getValue(name)
# logging.error("start element %s attr %s", name, attrDict)
def
endElement
(
self
,
name
):
if
name
==
'dos'
:
self
.
inDos
=
False
self
.
backend
.
closeSection
(
"x_exciting_section_dos"
,
self
.
dosSectionGIndex
)
self
.
dosSectionGIndex
=
-
1
# logging.error("end element %s", name)
def
startElementNS
(
self
,
name
,
qname
,
attrs
):
attrDict
=
{}
for
name
in
attrs
.
getNames
():
attrDict
[
name
]
=
attrs
.
getValue
(
name
)
logging
.
error
(
"start element %s ns %s attr %s"
,
name
,
qname
,
attrDict
)
def
endElementNS
(
self
,
name
,
qname
):
logging
.
error
(
"end element %s ns %s"
,
name
,
qname
)
def
characters
(
self
,
content
):
pass
def
parseDos
(
inF
,
backend
):
handler
=
DosHandler
(
backend
)
logging
.
error
(
"will parse"
)
xml
.
sax
.
parse
(
inF
,
handler
)
logging
.
error
(
"did parse"
)
parser/parser-elk/out
deleted
100644 → 0
View file @
53870bbf
[{
"type": "nomad_parse_events_1_0",
"mainFileUri": "file://../../test/examples/GaAs/INFO.OUT",
"parserInfo": {
"name":"Elk"
},
"events": [{
"event":"openSection",
"gIndex":0,
"metaName":"section_run"
}, {
"event":"openSection",
"gIndex":0,
"metaName":"section_method"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"program_version",
"value":"4.0.15"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"program_basis_set_type",
"value":"(L)APW+lo"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"program_name",
"value":"elk"
}, {
"event":"openSection",
"gIndex":0,
"metaName":"section_system"
}, {
"event":"openSection",
"gIndex":0,
"metaName":"x_elk_section_lattice_vectors"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_x",
"value":2.827658425215145e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_y",
"value":2.827658425215145e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_z",
"value":0.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_x",
"value":2.827658425215145e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_y",
"value":0.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_z",
"value":2.827658425215145e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_x",
"value":0.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_y",
"value":2.827658425215145e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_lattice_vector_z",
"value":2.827658425215145e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"simulation_cell",
"value":[
[
2.827658425215145e-10,
2.827658425215145e-10,
0.0
],
[
2.827658425215145e-10,
0.0,
2.827658425215145e-10
],
[
0.0,
2.827658425215145e-10,
2.827658425215145e-10
]
]
}, {
"event":"closeSection",
"gIndex":0,
"metaName":"x_elk_section_lattice_vectors"
}, {
"event":"openSection",
"gIndex":0,
"metaName":"x_elk_section_reciprocal_lattice_vectors"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_x",
"value":11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_y",
"value":11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_z",
"value":-11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_x",
"value":11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_y",
"value":-11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_z",
"value":11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_x",
"value":-11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_y",
"value":11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_reciprocal_lattice_vector_z",
"value":11110226841.696657
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_simulation_reciprocal_cell",
"value":[
[
11110226841.696657,
11110226841.696657,
-11110226841.696657
],
[
11110226841.696657,
-11110226841.696657,
11110226841.696657
],
[
-11110226841.696657,
11110226841.696657,
11110226841.696657
]
]
}, {
"event":"closeSection",
"gIndex":0,
"metaName":"x_elk_section_reciprocal_lattice_vectors"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_unit_cell_volume",
"value":4.521794644902194e-29
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_brillouin_zone_volume",
"value":5.485658525754647e+30
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_labels",
"value":"Ga"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_muffin_tin_radius",
"value":1.2111825846962275e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_muffin_tin_points",
"value":497
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_number",
"value":"1"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_positions_x",
"value":0.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_positions_y",
"value":0.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_positions_z",
"value":0.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_labels",
"value":"As"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_muffin_tin_radius",
"value":1.2111825846962275e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_muffin_tin_points",
"value":497
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_number",
"value":"1"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_positions_x",
"value":1.322943026675e-11
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_positions_y",
"value":1.322943026675e-11
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_geometry_atom_positions_z",
"value":1.322943026675e-11
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_number_kpoint_x",
"value":4
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_number_kpoint_y",
"value":4
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_number_kpoint_z",
"value":4
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_kpoint_offset_x",
"value":0.5
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_kpoint_offset_y",
"value":0.5
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_kpoint_offset_z",
"value":0.5
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_number_kpoints",
"value":20
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_rgkmax",
"value":3.70424047469e-10
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_gkmax",
"value":57794754391.024345
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_gmaxvr",
"value":226767135054.9394
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_gvector_size_x",
"value":30
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_gvector_size_y",
"value":30
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_gvector_size_z",
"value":30
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_gvector_total",
"value":8873
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_lmaxapw",
"value":8
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_nuclear_charge",
"value":-64.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_core_charge",
"value":36.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_valence_charge",
"value":28.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_electronic_charge",
"value":64.0
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_wigner_radius",
"value":1.04411007
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_empty_states",
"value":8
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_valence_states",
"value":23
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_core_states",
"value":36
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_lo",
"value":29
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_smearing_width",
"value":4.359743940000001e-19
}, {
"event":"addArrayValues",
"flatValues":[
true,
true,
true
],
"gIndex":-1,
"metaName":"configuration_periodic_dimensions",
"valuesShape":[
3
]
}, {
"event":"closeSection",
"gIndex":0,
"metaName":"section_system"
}, {
"event":"openSection",
"gIndex":0,
"metaName":"section_single_configuration_calculation"
}, {
"event":"openSection",
"gIndex":0,
"metaName":"section_scf_iteration"
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_fermi_energy_scf_iteration",
"value":4.530334567465577e-19
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"energy_sum_eigenvalues_scf_iteration",
"value":-1.0587324815035128e-14
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"electronic_kinetic_energy_scf_iteration",
"value":1.8699206079776878e-14
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_core_electron_kinetic_energy_scf_iteration",
"value":1.7344928741100222e-14
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_coulomb_energy_scf_iteration",
"value":-3.636366408302897e-14
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_coulomb_potential_energy_scf_iteration",
"value":-2.8381471017426835e-14
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_nuclear_nuclear_energy_scf_iteration",
"value":-1.9015940652939077e-15
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_electron_nuclear_energy_scf_iteration",
"value":-4.054266901804329e-14
}, {
"event":"addValue",
"gIndex":-1,
"metaName":"x_elk_hartree_energy_scf_iteration",
"value":6.080599000286431e-15
}, {
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