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This is an archived project. Repository and other project resources are read-only.
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nomad-lab
parser-elastic
Commits
e1c64144
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Commit
e1c64144
authored
7 years ago
by
Pardini, Lorenzo (lopa)
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Added support for Rostam's own scripts
parent
db655e77
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Pipeline
#
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1
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1 changed file
parser/parser-elastic/parser_elastic.py
+78
-24
78 additions, 24 deletions
parser/parser-elastic/parser_elastic.py
with
78 additions
and
24 deletions
parser/parser-elastic/parser_elastic.py
+
78
−
24
View file @
e1c64144
...
@@ -239,17 +239,44 @@ class SampleContext(object):
...
@@ -239,17 +239,44 @@ class SampleContext(object):
# print("elCode[0]=",elCode[0])
# print("elCode[0]=",elCode[0])
if
elCode
[
0
]
==
'
exciting
'
:
if
elCode
[
0
]
==
'
exciting
'
:
# print("ooooooooooexciting")
# print("ooooooooooexciting")
f
=
open
(
Dstn
+
'
-Energy.dat
'
,
'
r
'
)
try
:
while
1
:
f
=
open
(
Dstn
+
'
-Energy.dat
'
,
'
r
'
)
s
=
f
.
readline
()
while
1
:
if
not
s
:
break
s
=
f
.
readline
()
s
=
s
.
strip
()
if
not
s
:
break
dummy_eta
,
dummy_energy
=
s
.
split
()
s
=
s
.
strip
()
dummy_eta
,
dummy_energy
=
s
.
split
()
# print("dummy_eta=",dummy_eta)
# print("dummy_eta=",dummy_eta)
# print("dummy_energy=",dummy_energy)
# print("dummy_energy=",dummy_energy)
eta
[
-
1
].
append
(
float
(
dummy_eta
))
eta
[
-
1
].
append
(
float
(
dummy_eta
))
energy
[
-
1
].
append
(
float
(
dummy_energy
)
*
ha_per_joule
)
energy
[
-
1
].
append
(
float
(
dummy_energy
)
*
ha_per_joule
)
os
.
chdir
(
'
../
'
)
os
.
chdir
(
'
../
'
)
except
:
pass
try
:
f
=
open
(
Dstn
+
'
_Energy.dat
'
,
'
r
'
)
while
1
:
s
=
f
.
readline
()
if
not
s
:
break
s
=
s
.
strip
()
dummy_eta
,
dummy_energy
=
s
.
split
()
# print("dummy_eta=",dummy_eta)
# print("dummy_energy=",dummy_energy)
eta
[
-
1
].
append
(
float
(
dummy_eta
))
energy
[
-
1
].
append
(
float
(
dummy_energy
)
*
ha_per_joule
)
os
.
chdir
(
'
../
'
)
except
:
pass
# while 1:
# s = f.readline()
# if not s: break
# s = s.strip()
# dummy_eta, dummy_energy = s.split()
## print("dummy_eta=",dummy_eta)
## print("dummy_energy=",dummy_energy)
# eta[-1].append(float(dummy_eta))
# energy[-1].append(float(dummy_energy)*ha_per_joule)
# os.chdir('../')
elif
elCode
[
0
]
==
'
WIEN
'
:
elif
elCode
[
0
]
==
'
WIEN
'
:
# print("oooooooooooowien2k")
# print("oooooooooooowien2k")
...
@@ -349,22 +376,43 @@ class SampleContext(object):
...
@@ -349,22 +376,43 @@ class SampleContext(object):
d2E_eta_tot
.
append
([])
d2E_eta_tot
.
append
([])
if
(
i
<
10
):
if
(
i
<
10
):
if
ordr
==
2
:
if
ordr
==
2
:
Dstn
=
'
Dst0
'
+
str
(
i
)
+
'
_d2E.dat
'
Dstna
=
'
Dst0
'
+
str
(
i
)
+
'
_d2E.dat
'
Dstnb
=
'
Dst0
'
+
str
(
i
)
+
'
_ddE.dat
'
elif
ordr
==
3
:
elif
ordr
==
3
:
Dstn
=
'
Dst0
'
+
str
(
i
)
+
'
_d3E.dat
'
Dstna
=
'
Dst0
'
+
str
(
i
)
+
'
_d3E.dat
'
f
=
open
(
Dstn
,
'
r
'
)
# Dstnb = 'Dst0'+ str(i) + '-d3E.dat'
while
1
:
try
:
s
=
f
.
readline
()
f
=
open
(
Dstna
,
'
r
'
)
if
not
s
:
break
while
1
:
s
=
s
.
strip
()
s
=
f
.
readline
()
if
"
order
"
in
s
.
split
():
if
not
s
:
break
d2E_val_tot
[
-
1
].
append
([])
s
=
s
.
strip
()
d2E_eta_tot
[
-
1
].
append
([])
if
"
order
"
in
s
.
split
():
elif
len
(
s
)
>=
30
:
d2E_val_tot
[
-
1
].
append
([])
d2E_eta
,
d2E_values
=
s
.
split
()
d2E_eta_tot
[
-
1
].
append
([])
d2E_val_tot
[
-
1
][
-
1
].
append
(
float
(
d2E_values
)
*
giga
)
elif
len
(
s
)
>=
30
:
d2E_eta_tot
[
-
1
][
-
1
].
append
(
float
(
d2E_eta
))
d2E_eta
,
d2E_values
=
s
.
split
()
f
.
close
()
d2E_val_tot
[
-
1
][
-
1
].
append
(
float
(
d2E_values
)
*
giga
)
d2E_eta_tot
[
-
1
][
-
1
].
append
(
float
(
d2E_eta
))
f
.
close
()
except
:
pass
try
:
f
=
open
(
Dstnb
,
'
r
'
)
while
1
:
s
=
f
.
readline
()
if
not
s
:
break
s
=
s
.
strip
()
if
"
order
"
in
s
.
split
():
d2E_val_tot
[
-
1
].
append
([])
d2E_eta_tot
[
-
1
].
append
([])
elif
len
(
s
)
>=
30
:
d2E_eta
,
d2E_values
=
s
.
split
()
d2E_val_tot
[
-
1
][
-
1
].
append
(
float
(
d2E_values
)
*
giga
)
d2E_eta_tot
[
-
1
][
-
1
].
append
(
float
(
d2E_eta
))
f
.
close
()
except
:
pass
else
:
else
:
if
ordr
==
2
:
if
ordr
==
2
:
Dstn
=
'
Dst
'
+
str
(
i
)
+
'
_d2E.dat
'
Dstn
=
'
Dst
'
+
str
(
i
)
+
'
_d2E.dat
'
...
@@ -480,14 +528,20 @@ class SampleContext(object):
...
@@ -480,14 +528,20 @@ class SampleContext(object):
EC_eigen
.
append
(
float
(
s
[
0
])
*
giga
)
EC_eigen
.
append
(
float
(
s
[
0
])
*
giga
)
elif
"
B_V
"
in
s
:
elif
"
B_V
"
in
s
:
B_V
=
float
(
s
[
5
])
*
giga
B_V
=
float
(
s
[
5
])
*
giga
elif
"
K_V
"
in
s
:
B_V
=
float
(
s
[
5
])
*
giga
elif
"
G_V
"
in
s
:
elif
"
G_V
"
in
s
:
G_V
=
float
(
s
[
5
])
*
giga
G_V
=
float
(
s
[
5
])
*
giga
elif
"
B_R
"
in
s
:
elif
"
B_R
"
in
s
:
B_R
=
float
(
s
[
5
])
*
giga
B_R
=
float
(
s
[
5
])
*
giga
elif
"
K_R
"
in
s
:
B_R
=
float
(
s
[
5
])
*
giga
elif
"
G_R
"
in
s
:
elif
"
G_R
"
in
s
:
G_R
=
float
(
s
[
5
])
*
giga
G_R
=
float
(
s
[
5
])
*
giga
elif
"
B_H
"
in
s
:
elif
"
B_H
"
in
s
:
B_H
=
float
(
s
[
5
])
*
giga
B_H
=
float
(
s
[
5
])
*
giga
elif
"
K_H
"
in
s
:
B_H
=
float
(
s
[
5
])
*
giga
elif
"
G_H
"
in
s
:
elif
"
G_H
"
in
s
:
G_H
=
float
(
s
[
5
])
*
giga
G_H
=
float
(
s
[
5
])
*
giga
elif
"
E_V
"
in
s
:
elif
"
E_V
"
in
s
:
...
...
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