mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 04:13:47 +01:00
Fixed 'vaspio' tests
Added 'rpath.py' module to determine the current directory. Also fixed the test example for EIGENVAL: VASP 5.4 uses a format with Fermi weights output (unlike previous versions).
This commit is contained in:
Oleg E. Peil
parent
3aba5f4135
commit
dda331b986
@ -3,48 +3,114 @@
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1.000000000000000E-004
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CAR
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@ -1,52 +1,218 @@
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nq = 1
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ispin = 1
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nelect = 11
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nktot = 4
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nktot = 10
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nband = 9
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kpts:
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[[ 0. 0. 0. ]
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[ 0.3333333 0. 0. ]
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[ 0.3333333 0.3333333 0. ]
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[-0.3333333 0.3333333 0.3333333]]
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[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
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[ 2.00000000e-01 0.00000000e+00 0.00000000e+00]
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[ -4.00000000e-01 4.00000000e-01 4.00000000e-01]]
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kwghts:
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[ 0.03703704 0.4444444 0.2962963 0.2222222 ]
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[ 0.008 0.096 0.096 0.192 0.192 0.064 0.048 0.192 0.064 0.048]
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eigs:
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[-31.099965]
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[ -0.81347 ]
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[ 5.974027]
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||||
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[ 3.381464]
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
|
||||
[[ 1.00000000e+00]
|
||||
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|
||||
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|
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|
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|
||||
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||||
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|
||||
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|
||||
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|
||||
|
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|
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||||
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|
||||
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|
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|
||||
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|
||||
[ 0.00000000e+00]
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||||
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|
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|
||||
|
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[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
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[[ 1.00000000e+00]
|
||||
[ 1.00000000e+00]
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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5
python/vasp/test/_vaspio/rpath.py
Normal file
5
python/vasp/test/_vaspio/rpath.py
Normal file
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r"""
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The sole role of this module is to determine the current path by
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examining rpath.__file__.
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"""
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pass
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@ -1 +1 @@
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PYTHONPATH=../../python:../../c:$PYTHONPATH python $1
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PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1
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@ -1,6 +1,10 @@
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r"""
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Tests for class 'Doscar' from module 'vaspio'
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"""
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import mytest
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import numpy as np
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from vaspio import Doscar
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@ -24,7 +28,7 @@ class TestDoscar(mytest.MyTestCase):
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def test_example(self):
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filename = 'DOSCAR.example'
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doscar = Doscar()
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doscar.from_file(vasp_dir='./', dos_filename=filename)
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doscar.from_file(vasp_dir=_rpath, dos_filename=filename)
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test_efermi = doscar.efermi
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expected = 5.84395237
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r"""
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Tests for class 'Eigneval' from module 'vaspio'
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"""
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import mytest
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import numpy as np
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from vaspio import Eigenval
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@ -24,9 +28,9 @@ class TestEigenval(mytest.MyTestCase):
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def test_example(self):
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filename = 'EIGENVAL.example'
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eigenval = Eigenval()
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eigenval.from_file(vasp_dir='./', eig_filename=filename)
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eigenval.from_file(vasp_dir=_rpath, eig_filename=filename)
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testout = 'EIGENVAL.example.out.test'
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testout = _rpath + 'EIGENVAL.example.out.test'
|
||||
with open(testout, 'w') as f:
|
||||
writeline = lambda s: f.write(s + '\n')
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writeprop = lambda pname: writeline("%s = %s"%(pname, eigenval.__dict__[pname]))
|
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@ -39,7 +43,8 @@ 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)
|
||||
|
||||
|
||||
@ -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)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user