mirror of
https://github.com/triqs/dft_tools
synced 2024-07-04 18:36:05 +02:00
Merge branch 'vasp' of ssh://github.com/TRIQS/dft_tools into vasp
This commit is contained in:
Oleg E. Peil
commit
82694a4c51
5
python/vasp/test/_inpconf/rpath.py
Normal file
5
python/vasp/test/_inpconf/rpath.py
Normal file
|
|
@ -0,0 +1,5 @@
|
|||
r"""
|
||||
The sole role of this module is to determine the current path by
|
||||
examining rpath.__file__.
|
||||
"""
|
||||
pass
|
||||
|
|
@ -1 +1 @@
|
|||
PYTHONPATH=../../python:../../c:$PYTHONPATH python $1
|
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PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests of 'parse_general()' defined in ConfigParameters class
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import arraytest
|
||||
import numpy as np
|
||||
from inpconf import ConfigParameters
|
||||
|
|
@ -22,7 +26,7 @@ class TestParseGeneral(arraytest.ArrayTestCase):
|
|||
"""
|
||||
# Scenario 1
|
||||
def test_example(self):
|
||||
conf_pars = ConfigParameters('example.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'example.cfg')
|
||||
conf_pars.parse_general()
|
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res = conf_pars.general
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expected = {'basename': 'test_base', 'efermi': 0.1}
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||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
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Tests of 'parse_groups()' defined in ConfigParameters class
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import arraytest
|
||||
import numpy as np
|
||||
from inpconf import ConfigParameters
|
||||
|
|
@ -24,14 +28,14 @@ class TestParseGroups(arraytest.ArrayTestCase):
|
|||
"""
|
||||
# Scenario 1
|
||||
def test_gr_required(self):
|
||||
conf_pars = ConfigParameters('parse_groups_1.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'parse_groups_1.cfg')
|
||||
err_mess = "Required parameter"
|
||||
with self.assertRaisesRegexp(Exception, err_mess):
|
||||
conf_pars.parse_groups()
|
||||
|
||||
# Scenario 2
|
||||
def test_example(self):
|
||||
conf_pars = ConfigParameters('example.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'example.cfg')
|
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conf_pars.parse_groups()
|
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res = conf_pars.groups
|
||||
expected = [{'index': 1, 'shells': [1, 2], 'emin': -7.6, 'emax': 3.0,
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests of 'parse_input()' defined in ConfigParameters class
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import arraytest
|
||||
import numpy as np
|
||||
from inpconf import ConfigParameters
|
||||
|
|
@ -32,35 +36,35 @@ class TestParseInput(arraytest.ArrayTestCase):
|
|||
"""
|
||||
# Scenario 1
|
||||
def test_no_group(self):
|
||||
conf_pars = ConfigParameters('input_test_1.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'input_test_1.cfg')
|
||||
err_mess = "At least one group"
|
||||
with self.assertRaisesRegexp(AssertionError, err_mess):
|
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conf_pars.parse_input()
|
||||
|
||||
# Scenario 2
|
||||
def test_gr_required(self):
|
||||
conf_pars = ConfigParameters('input_test_2.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'input_test_2.cfg')
|
||||
err_mess = "One \[Shell\] section is"
|
||||
with self.assertRaisesRegexp(KeyError, err_mess):
|
||||
conf_pars.parse_input()
|
||||
|
||||
# Scenario 3
|
||||
def test_no_shell(self):
|
||||
conf_pars = ConfigParameters('input_test_3.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'input_test_3.cfg')
|
||||
err_mess = "Shell 3 referenced in"
|
||||
with self.assertRaisesRegexp(Exception, err_mess):
|
||||
conf_pars.parse_input()
|
||||
|
||||
# Scenario 4
|
||||
def test_shell_outside_groups(self):
|
||||
conf_pars = ConfigParameters('input_test_4.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'input_test_4.cfg')
|
||||
err_mess = "Some shells are not inside"
|
||||
with self.assertRaisesRegexp(AssertionError, err_mess):
|
||||
conf_pars.parse_input()
|
||||
|
||||
# Scenario 5
|
||||
def test_example(self):
|
||||
conf_pars = ConfigParameters('example.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'example.cfg')
|
||||
conf_pars.parse_input()
|
||||
# with open('parse_input.output.test', 'wt') as f:
|
||||
# f.write("Shells:\n")
|
||||
|
|
@ -84,7 +88,7 @@ Groups:
|
|||
|
||||
# Scenario 6
|
||||
def test_example_no_groups(self):
|
||||
conf_pars = ConfigParameters('example_nogroup.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'example_nogroup.cfg')
|
||||
conf_pars.parse_input()
|
||||
# with open('parse_input.output.test', 'wt') as f:
|
||||
# f.write("Shells:\n")
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests of 'parse_parameter_set()' defined in ConfigParameters class
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import arraytest
|
||||
import numpy as np
|
||||
from inpconf import ConfigParameters
|
||||
|
|
@ -29,7 +33,7 @@ class TestParseParameterSet(arraytest.ArrayTestCase):
|
|||
"""
|
||||
"""
|
||||
# Dummy ConfigParameters object
|
||||
self.cpars = ConfigParameters('test1.cfg')
|
||||
self.cpars = ConfigParameters(_rpath + 'test1.cfg')
|
||||
|
||||
# Scenario 1
|
||||
def test_sh_required(self):
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests of 'parse_shells()' defined in ConfigParameters class
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import arraytest
|
||||
import numpy as np
|
||||
from inpconf import ConfigParameters
|
||||
|
|
@ -29,28 +33,28 @@ class TestParseShells(arraytest.ArrayTestCase):
|
|||
"""
|
||||
# Scenario 1
|
||||
def test_no_shell(self):
|
||||
conf_pars = ConfigParameters('parse_shells_1.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'parse_shells_1.cfg')
|
||||
err_mess = "No projected shells"
|
||||
with self.assertRaisesRegexp(AssertionError, err_mess):
|
||||
conf_pars.parse_shells()
|
||||
|
||||
# Scenario 2
|
||||
def test_bad_indices(self):
|
||||
conf_pars = ConfigParameters('parse_shells_2.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'parse_shells_2.cfg')
|
||||
err_mess = "Failed to extract shell indices"
|
||||
with self.assertRaisesRegexp(ValueError, err_mess):
|
||||
conf_pars.parse_shells()
|
||||
|
||||
# Scenario 3
|
||||
def test_sh_required(self):
|
||||
conf_pars = ConfigParameters('parse_shells_3.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'parse_shells_3.cfg')
|
||||
err_mess = "Required parameter"
|
||||
with self.assertRaisesRegexp(Exception, err_mess):
|
||||
conf_pars.parse_shells()
|
||||
|
||||
# Scenario 4
|
||||
def test_two_shells(self):
|
||||
conf_pars = ConfigParameters('parse_shells_4.cfg')
|
||||
conf_pars = ConfigParameters(_rpath + 'parse_shells_4.cfg')
|
||||
conf_pars.parse_shells()
|
||||
res = conf_pars.shells
|
||||
expected = [{'user_index': 1, 'lshell': 2, 'ion_list': np.array([4, 5, 6, 7])},
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests of special parseres defined in ConfigParameters class
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import arraytest
|
||||
import numpy as np
|
||||
from inpconf import ConfigParameters
|
||||
|
|
@ -26,7 +30,7 @@ class TestParseStringLogical(arraytest.ArrayTestCase):
|
|||
"""
|
||||
"""
|
||||
# Dummy ConfigParameters object
|
||||
self.cpars = ConfigParameters('test1.cfg')
|
||||
self.cpars = ConfigParameters(_rpath + 'test1.cfg')
|
||||
|
||||
# Scenario 1
|
||||
def test_true(self):
|
||||
|
|
@ -66,7 +70,7 @@ class TestParseStringIonList(arraytest.ArrayTestCase):
|
|||
"""
|
||||
"""
|
||||
# Dummy ConfigParameters object
|
||||
self.cpars = ConfigParameters('test1.cfg')
|
||||
self.cpars = ConfigParameters(_rpath + 'test1.cfg')
|
||||
|
||||
# Scenario 1
|
||||
def test_simple_list(self):
|
||||
|
|
@ -123,7 +127,7 @@ class TestParseStringTmatrix(arraytest.ArrayTestCase):
|
|||
"""
|
||||
"""
|
||||
# Dummy ConfigParameters object
|
||||
self.cpars = ConfigParameters('test1.cfg')
|
||||
self.cpars = ConfigParameters(_rpath + 'test1.cfg')
|
||||
|
||||
# Scenario 1
|
||||
def test_number_of_columns(self):
|
||||
|
|
|
|||
|
|
@ -3,48 +3,114 @@
|
|||
1.000000000000000E-004
|
||||
CAR
|
||||
V
|
||||
11 4 9
|
||||
11 10 9
|
||||
|
||||
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01
|
||||
1 -31.099965
|
||||
2 -31.099965
|
||||
3 -31.099965
|
||||
4 -0.813470
|
||||
5 5.974027
|
||||
6 5.974027
|
||||
7 5.974027
|
||||
8 7.986328
|
||||
9 7.986328
|
||||
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8000000E-02
|
||||
1 -30.901243 1.000000
|
||||
2 -30.901242 1.000000
|
||||
3 -30.901242 1.000000
|
||||
4 -0.812822 1.000000
|
||||
5 6.116281 0.307472
|
||||
6 6.116282 0.000314
|
||||
7 6.116282 0.000000
|
||||
8 8.139559 0.000000
|
||||
9 8.139559 0.000000
|
||||
|
||||
0.3333333E+00 0.0000000E+00 0.0000000E+00 0.4444444E+00
|
||||
1 -31.819277
|
||||
2 -31.322999
|
||||
3 -31.105684
|
||||
4 2.193081
|
||||
5 4.784864
|
||||
6 5.839340
|
||||
7 7.833446
|
||||
8 8.202781
|
||||
9 8.589551
|
||||
0.2000000E+00 0.0000000E+00 0.0000000E+00 0.9600000E-01
|
||||
1 -31.244548 1.000000
|
||||
2 -31.006017 1.000000
|
||||
3 -30.904003 1.000000
|
||||
4 0.680258 1.000000
|
||||
5 5.527848 0.997357
|
||||
6 5.837887 0.407717
|
||||
7 7.226963 0.000000
|
||||
8 7.781889 0.000000
|
||||
9 8.207361 0.000000
|
||||
|
||||
0.3333333E+00 0.3333333E+00 0.0000000E+00 0.2962963E+00
|
||||
1 -31.750021
|
||||
2 -31.750021
|
||||
3 -31.217560
|
||||
4 3.978315
|
||||
5 4.708263
|
||||
6 4.708263
|
||||
7 8.262522
|
||||
8 8.262522
|
||||
9 14.771374
|
||||
0.4000000E+00 0.0000000E+00 0.0000000E+00 0.9600000E-01
|
||||
1 -31.771778 1.000000
|
||||
2 -31.171899 1.000000
|
||||
3 -30.908401 1.000000
|
||||
4 2.486834 1.000000
|
||||
5 4.687631 1.003771
|
||||
6 6.633241 -0.148217
|
||||
7 8.121131 0.000000
|
||||
8 8.444990 0.000000
|
||||
9 9.443636 0.000000
|
||||
|
||||
-0.3333333E+00 0.3333333E+00 0.3333333E+00 0.2222222E+00
|
||||
1 -31.719893
|
||||
2 -31.577292
|
||||
3 -31.577292
|
||||
4 3.383714
|
||||
5 3.756320
|
||||
6 7.355029
|
||||
7 7.355029
|
||||
8 8.411511
|
||||
9 11.054129
|
||||
0.2000000E+00 0.2000000E+00 0.0000000E+00 0.1920000E+00
|
||||
1 -31.593915 1.000000
|
||||
2 -31.156860 1.000000
|
||||
3 -30.976267 1.000000
|
||||
4 2.768444 1.000000
|
||||
5 4.858815 1.008186
|
||||
6 5.229541 1.085485
|
||||
7 7.709737 0.000000
|
||||
8 8.541449 0.000000
|
||||
9 9.490980 0.000000
|
||||
|
||||
0.4000000E+00 0.2000000E+00 -0.5551115E-16 0.1920000E+00
|
||||
1 -31.739891 1.000000
|
||||
2 -31.337400 1.000000
|
||||
3 -30.997116 1.000000
|
||||
4 3.394894 1.000000
|
||||
5 4.629829 1.000179
|
||||
6 5.695587 0.810394
|
||||
7 8.098534 0.000000
|
||||
8 8.743598 0.000000
|
||||
9 12.244586 0.000000
|
||||
|
||||
0.2000000E+00 0.2000000E+00 0.2000000E+00 0.6400000E-01
|
||||
1 -31.617656 1.000000
|
||||
2 -31.220150 1.000000
|
||||
3 -31.220150 1.000000
|
||||
4 4.450254 1.000000
|
||||
5 4.450254 1.000000
|
||||
6 4.634359 1.062133
|
||||
7 8.491526 0.000000
|
||||
8 8.491526 0.000000
|
||||
9 12.973660 0.000000
|
||||
|
||||
-0.2000000E+00 0.2000000E+00 0.2000000E+00 0.4800000E-01
|
||||
1 -31.296977 1.000000
|
||||
2 -31.117861 1.000000
|
||||
3 -31.117861 1.000000
|
||||
4 1.927890 1.000000
|
||||
5 5.995969 0.879283
|
||||
6 6.272225 -0.010798
|
||||
7 6.272226 0.000000
|
||||
8 7.198547 0.000000
|
||||
9 8.910235 0.000000
|
||||
|
||||
-0.4000000E+00 0.4000000E+00 0.2000000E+00 0.1920000E+00
|
||||
1 -31.682485 1.000000
|
||||
2 -31.294549 1.000000
|
||||
3 -31.142973 1.000000
|
||||
4 3.381464 1.000000
|
||||
5 4.651227 1.002211
|
||||
6 5.929509 0.183505
|
||||
7 7.231965 0.000000
|
||||
8 9.259558 0.000000
|
||||
9 10.660847 0.000000
|
||||
|
||||
-0.4000000E+00 -0.4000000E+00 0.2000000E+00 0.6400000E-01
|
||||
1 -31.585360 1.000000
|
||||
2 -31.585359 1.000000
|
||||
3 -31.188820 1.000000
|
||||
4 3.846295 1.000000
|
||||
5 3.846295 1.000298
|
||||
6 5.810197 0.324984
|
||||
7 8.723375 0.000000
|
||||
8 8.723376 0.000000
|
||||
9 15.381038 0.000000
|
||||
|
||||
-0.4000000E+00 0.4000000E+00 0.4000000E+00 0.4800000E-01
|
||||
1 -31.554619 1.000000
|
||||
2 -31.488158 1.000000
|
||||
3 -31.488158 1.000000
|
||||
4 3.090314 1.000000
|
||||
5 3.105025 1.000861
|
||||
6 8.500437 -0.068292
|
||||
7 8.500437 0.000000
|
||||
8 9.144518 0.000000
|
||||
9 13.491662 0.000000
|
||||
|
|
|
|||
|
|
@ -1,52 +1,218 @@
|
|||
nq = 1
|
||||
ispin = 1
|
||||
nelect = 11
|
||||
nktot = 4
|
||||
nktot = 10
|
||||
nband = 9
|
||||
kpts:
|
||||
[[ 0. 0. 0. ]
|
||||
[ 0.3333333 0. 0. ]
|
||||
[ 0.3333333 0.3333333 0. ]
|
||||
[-0.3333333 0.3333333 0.3333333]]
|
||||
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
|
||||
[ 2.00000000e-01 0.00000000e+00 0.00000000e+00]
|
||||
[ 4.00000000e-01 0.00000000e+00 0.00000000e+00]
|
||||
[ 2.00000000e-01 2.00000000e-01 0.00000000e+00]
|
||||
[ 4.00000000e-01 2.00000000e-01 -5.55111500e-17]
|
||||
[ 2.00000000e-01 2.00000000e-01 2.00000000e-01]
|
||||
[ -2.00000000e-01 2.00000000e-01 2.00000000e-01]
|
||||
[ -4.00000000e-01 4.00000000e-01 2.00000000e-01]
|
||||
[ -4.00000000e-01 -4.00000000e-01 2.00000000e-01]
|
||||
[ -4.00000000e-01 4.00000000e-01 4.00000000e-01]]
|
||||
kwghts:
|
||||
[ 0.03703704 0.4444444 0.2962963 0.2222222 ]
|
||||
[ 0.008 0.096 0.096 0.192 0.192 0.064 0.048 0.192 0.064 0.048]
|
||||
eigs:
|
||||
[[[-31.099965]
|
||||
[-31.099965]
|
||||
[-31.099965]
|
||||
[ -0.81347 ]
|
||||
[ 5.974027]
|
||||
[ 5.974027]
|
||||
[ 5.974027]
|
||||
[ 7.986328]
|
||||
[ 7.986328]]
|
||||
[[[-30.901243]
|
||||
[-30.901242]
|
||||
[-30.901242]
|
||||
[ -0.812822]
|
||||
[ 6.116281]
|
||||
[ 6.116282]
|
||||
[ 6.116282]
|
||||
[ 8.139559]
|
||||
[ 8.139559]]
|
||||
|
||||
[[-31.819277]
|
||||
[-31.322999]
|
||||
[-31.105684]
|
||||
[ 2.193081]
|
||||
[ 4.784864]
|
||||
[ 5.83934 ]
|
||||
[ 7.833446]
|
||||
[ 8.202781]
|
||||
[ 8.589551]]
|
||||
[[-31.244548]
|
||||
[-31.006017]
|
||||
[-30.904003]
|
||||
[ 0.680258]
|
||||
[ 5.527848]
|
||||
[ 5.837887]
|
||||
[ 7.226963]
|
||||
[ 7.781889]
|
||||
[ 8.207361]]
|
||||
|
||||
[[-31.750021]
|
||||
[-31.750021]
|
||||
[-31.21756 ]
|
||||
[ 3.978315]
|
||||
[ 4.708263]
|
||||
[ 4.708263]
|
||||
[ 8.262522]
|
||||
[ 8.262522]
|
||||
[ 14.771374]]
|
||||
[[-31.771778]
|
||||
[-31.171899]
|
||||
[-30.908401]
|
||||
[ 2.486834]
|
||||
[ 4.687631]
|
||||
[ 6.633241]
|
||||
[ 8.121131]
|
||||
[ 8.44499 ]
|
||||
[ 9.443636]]
|
||||
|
||||
[[-31.719893]
|
||||
[-31.577292]
|
||||
[-31.577292]
|
||||
[ 3.383714]
|
||||
[ 3.75632 ]
|
||||
[ 7.355029]
|
||||
[ 7.355029]
|
||||
[ 8.411511]
|
||||
[ 11.054129]]]
|
||||
[[-31.593915]
|
||||
[-31.15686 ]
|
||||
[-30.976267]
|
||||
[ 2.768444]
|
||||
[ 4.858815]
|
||||
[ 5.229541]
|
||||
[ 7.709737]
|
||||
[ 8.541449]
|
||||
[ 9.49098 ]]
|
||||
|
||||
[[-31.739891]
|
||||
[-31.3374 ]
|
||||
[-30.997116]
|
||||
[ 3.394894]
|
||||
[ 4.629829]
|
||||
[ 5.695587]
|
||||
[ 8.098534]
|
||||
[ 8.743598]
|
||||
[ 12.244586]]
|
||||
|
||||
[[-31.617656]
|
||||
[-31.22015 ]
|
||||
[-31.22015 ]
|
||||
[ 4.450254]
|
||||
[ 4.450254]
|
||||
[ 4.634359]
|
||||
[ 8.491526]
|
||||
[ 8.491526]
|
||||
[ 12.97366 ]]
|
||||
|
||||
[[-31.296977]
|
||||
[-31.117861]
|
||||
[-31.117861]
|
||||
[ 1.92789 ]
|
||||
[ 5.995969]
|
||||
[ 6.272225]
|
||||
[ 6.272226]
|
||||
[ 7.198547]
|
||||
[ 8.910235]]
|
||||
|
||||
[[-31.682485]
|
||||
[-31.294549]
|
||||
[-31.142973]
|
||||
[ 3.381464]
|
||||
[ 4.651227]
|
||||
[ 5.929509]
|
||||
[ 7.231965]
|
||||
[ 9.259558]
|
||||
[ 10.660847]]
|
||||
|
||||
[[-31.58536 ]
|
||||
[-31.585359]
|
||||
[-31.18882 ]
|
||||
[ 3.846295]
|
||||
[ 3.846295]
|
||||
[ 5.810197]
|
||||
[ 8.723375]
|
||||
[ 8.723376]
|
||||
[ 15.381038]]
|
||||
|
||||
[[-31.554619]
|
||||
[-31.488158]
|
||||
[-31.488158]
|
||||
[ 3.090314]
|
||||
[ 3.105025]
|
||||
[ 8.500437]
|
||||
[ 8.500437]
|
||||
[ 9.144518]
|
||||
[ 13.491662]]]
|
||||
ferw:
|
||||
[[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 3.07472000e-01]
|
||||
[ 3.14000000e-04]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 9.97357000e-01]
|
||||
[ 4.07717000e-01]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00377100e+00]
|
||||
[ -1.48217000e-01]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00818600e+00]
|
||||
[ 1.08548500e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00017900e+00]
|
||||
[ 8.10394000e-01]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.06213300e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 8.79283000e-01]
|
||||
[ -1.07980000e-02]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00221100e+00]
|
||||
[ 1.83505000e-01]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00029800e+00]
|
||||
[ 3.24984000e-01]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]
|
||||
|
||||
[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
[ 1.00086100e+00]
|
||||
[ -6.82920000e-02]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]
|
||||
[ 0.00000000e+00]]]
|
||||
|
|
|
|||
50
python/vasp/test/_vaspio/EIGENVAL.wrong
Normal file
50
python/vasp/test/_vaspio/EIGENVAL.wrong
Normal file
|
|
@ -0,0 +1,50 @@
|
|||
1 1 1 1
|
||||
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.5000000E-15
|
||||
1.000000000000000E-004
|
||||
CAR
|
||||
V
|
||||
11 4 9
|
||||
|
||||
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01
|
||||
1 -31.099965
|
||||
2 -31.099965
|
||||
3 -31.099965
|
||||
4 -0.813470
|
||||
5 5.974027
|
||||
6 5.974027
|
||||
7 5.974027
|
||||
8 7.986328
|
||||
9 7.986328
|
||||
|
||||
0.3333333E+00 0.0000000E+00 0.0000000E+00 0.4444444E+00
|
||||
1 -31.819277
|
||||
2 -31.322999
|
||||
3 -31.105684
|
||||
4 2.193081
|
||||
5 4.784864
|
||||
6 5.839340
|
||||
7 7.833446
|
||||
8 8.202781
|
||||
9 8.589551
|
||||
|
||||
0.3333333E+00 0.3333333E+00 0.0000000E+00 0.2962963E+00
|
||||
1 -31.750021
|
||||
2 -31.750021
|
||||
3 -31.217560
|
||||
4 3.978315
|
||||
5 4.708263
|
||||
6 4.708263
|
||||
7 8.262522
|
||||
8 8.262522
|
||||
9 14.771374
|
||||
|
||||
-0.3333333E+00 0.3333333E+00 0.3333333E+00 0.2222222E+00
|
||||
1 -31.719893
|
||||
2 -31.577292
|
||||
3 -31.577292
|
||||
4 3.383714
|
||||
5 3.756320
|
||||
6 7.355029
|
||||
7 7.355029
|
||||
8 8.411511
|
||||
9 11.054129
|
||||
5
python/vasp/test/_vaspio/rpath.py
Normal file
5
python/vasp/test/_vaspio/rpath.py
Normal file
|
|
@ -0,0 +1,5 @@
|
|||
r"""
|
||||
The sole role of this module is to determine the current path by
|
||||
examining rpath.__file__.
|
||||
"""
|
||||
pass
|
||||
|
|
@ -1 +1 @@
|
|||
PYTHONPATH=../../python:../../c:$PYTHONPATH python $1
|
||||
PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests for class 'Doscar' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import mytest
|
||||
import numpy as np
|
||||
from vaspio import Doscar
|
||||
|
|
@ -24,7 +28,7 @@ class TestDoscar(mytest.MyTestCase):
|
|||
def test_example(self):
|
||||
filename = 'DOSCAR.example'
|
||||
doscar = Doscar()
|
||||
doscar.from_file(vasp_dir='./', dos_filename=filename)
|
||||
doscar.from_file(vasp_dir=_rpath, dos_filename=filename)
|
||||
|
||||
test_efermi = doscar.efermi
|
||||
expected = 5.84395237
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests for class 'Eigneval' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import mytest
|
||||
import numpy as np
|
||||
from vaspio import Eigenval
|
||||
|
|
@ -18,15 +22,16 @@ class TestEigenval(mytest.MyTestCase):
|
|||
|
||||
Scenarios:
|
||||
- correct EIGENVAL file
|
||||
- wrong EIGENVAL file from old versions of VASP
|
||||
|
||||
"""
|
||||
# Scenario 1
|
||||
def test_example(self):
|
||||
filename = 'EIGENVAL.example'
|
||||
eigenval = Eigenval()
|
||||
eigenval.from_file(vasp_dir='./', eig_filename=filename)
|
||||
eigenval.from_file(vasp_dir=_rpath, eig_filename=filename)
|
||||
|
||||
testout = 'EIGENVAL.example.out.test'
|
||||
testout = _rpath + 'EIGENVAL.example.out.test'
|
||||
with open(testout, 'w') as f:
|
||||
writeline = lambda s: f.write(s + '\n')
|
||||
writeprop = lambda pname: writeline("%s = %s"%(pname, eigenval.__dict__[pname]))
|
||||
|
|
@ -39,7 +44,17 @@ class TestEigenval(mytest.MyTestCase):
|
|||
writeline("kpts:\n%s"%(eigenval.kpts))
|
||||
writeline("kwghts:\n%s"%(eigenval.kwghts))
|
||||
writeline("eigs:\n%s"%(eigenval.eigs))
|
||||
writeline("ferw:\n%s"%(eigenval.ferw))
|
||||
|
||||
expected = 'EIGENVAL.example.out'
|
||||
expected = _rpath + 'EIGENVAL.example.out'
|
||||
self.assertFileEqual(testout, expected)
|
||||
|
||||
# Scenario 2
|
||||
def test_bad_example(self):
|
||||
filename = 'EIGENVAL.wrong'
|
||||
eigenval = Eigenval()
|
||||
|
||||
err_mess = "EIGENVAL file is incorrect"
|
||||
with self.assertRaisesRegexp(AssertionError, err_mess):
|
||||
eigenval.from_file(vasp_dir=_rpath, eig_filename=filename)
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests for class 'Ibzkpt' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import mytest
|
||||
import numpy as np
|
||||
from vaspio import Kpoints
|
||||
|
|
@ -25,9 +29,9 @@ class TestIbzkpt(mytest.MyTestCase):
|
|||
def test_example(self):
|
||||
ibz_file = 'IBZKPT.example'
|
||||
kpoints = Kpoints()
|
||||
kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file)
|
||||
kpoints.from_file(vasp_dir=_rpath, ibz_filename=ibz_file)
|
||||
|
||||
testout = 'IBZKPT.example.out.test'
|
||||
testout = _rpath + 'IBZKPT.example.out.test'
|
||||
with open(testout, 'w') as f:
|
||||
writeline = lambda s: f.write(s + '\n')
|
||||
writeline("nktot = %s"%(kpoints.nktot))
|
||||
|
|
@ -36,22 +40,22 @@ class TestIbzkpt(mytest.MyTestCase):
|
|||
writeline("kpts:\n%s"%(kpoints.kpts))
|
||||
writeline("tets:\n%s"%(kpoints.itet))
|
||||
|
||||
expected = 'IBZKPT.example.out'
|
||||
expected = _rpath + 'IBZKPT.example.out'
|
||||
self.assertFileEqual(testout, expected)
|
||||
|
||||
# Scenario 2
|
||||
def test_notet(self):
|
||||
ibz_file = 'IBZKPT.notet'
|
||||
kpoints = Kpoints()
|
||||
kpoints.from_file(vasp_dir='./', ibz_filename=ibz_file)
|
||||
kpoints.from_file(vasp_dir=_rpath, ibz_filename=ibz_file)
|
||||
|
||||
testout = 'IBZKPT.notet.out.test'
|
||||
testout = _rpath + 'IBZKPT.notet.out.test'
|
||||
with open(testout, 'w') as f:
|
||||
writeline = lambda s: f.write(s + '\n')
|
||||
writeline("nktot = %s"%(kpoints.nktot))
|
||||
writeline("kpts:\n%s"%(kpoints.kpts))
|
||||
|
||||
expected = 'IBZKPT.notet.out'
|
||||
expected = _rpath + 'IBZKPT.notet.out'
|
||||
self.assertFileEqual(testout, expected)
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,10 @@
|
|||
r"""
|
||||
Tests for class 'Poscar' from module 'vaspio'
|
||||
"""
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import mytest
|
||||
import numpy as np
|
||||
from vaspio import Poscar
|
||||
|
|
@ -25,9 +29,9 @@ class TestPoscar(mytest.MyTestCase):
|
|||
def test_example(self):
|
||||
filename = 'POSCAR.example'
|
||||
poscar = Poscar()
|
||||
poscar.from_file(vasp_dir='./', poscar_filename=filename)
|
||||
poscar.from_file(vasp_dir=_rpath, poscar_filename=filename)
|
||||
|
||||
testout = 'POSCAR.example.out.test'
|
||||
testout = _rpath + 'POSCAR.example.out.test'
|
||||
with open(testout, 'w') as f:
|
||||
writeline = lambda s: f.write(s + '\n')
|
||||
writeprop = lambda pname: writeline("%s = %s"%(pname, poscar.__dict__[pname]))
|
||||
|
|
@ -39,14 +43,14 @@ class TestPoscar(mytest.MyTestCase):
|
|||
writeline("a_brav:\n%s"%(poscar.a_brav))
|
||||
writeline("q_types:\n%s"%(poscar.q_types))
|
||||
|
||||
expected = 'POSCAR.example.out'
|
||||
expected = _rpath + 'POSCAR.example.out'
|
||||
self.assertFileEqual(testout, expected)
|
||||
|
||||
# Scenario 2
|
||||
def test_type_of_ion(self):
|
||||
filename = 'POSCAR.complex'
|
||||
poscar = Poscar()
|
||||
poscar.from_file(vasp_dir='./', poscar_filename=filename)
|
||||
poscar.from_file(vasp_dir=_rpath, poscar_filename=filename)
|
||||
|
||||
test_types = 4 * [0] + 4 * [1] + 12 * [2]
|
||||
self.assertListEqual(test_types, poscar.type_of_ion)
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
PYTHONPATH=$HOME/Codes/vasp/vasp5.3/plo_vasp/plovasp/python:$HOME/Codes/vasp/vasp5.3/plo_vasp/plovasp/c:$PYTHONPATH python test_all.py
|
||||
PYTHONPATH=../:../../../c:$PYTHONPATH python test_all.py
|
||||
|
|
|
|||
|
|
@ -445,6 +445,7 @@ class Eigenval:
|
|||
for ib in xrange(self.nband):
|
||||
sline = f.next().split()
|
||||
tmp = map(float, sline)
|
||||
assert len(tmp) == 2 * self.ispin + 1, "EIGENVAL file is incorrect (probably from old versions of VASP)"
|
||||
self.eigs[ik, ib, :] = tmp[1:self.ispin+1]
|
||||
self.ferw[ik, ib, :] = tmp[self.ispin+1:]
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user